Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.2,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 400,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 400,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_whim_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp_whim/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.676056
Epoch 1
Validation auc = 0.665728
Epoch 2
Validation auc = 0.699531
Epoch 3
Validation auc = 0.707512
Epoch 4
Loss = 7.8461e-01, PNorm = 25.7425, GNorm = 7.9262, lr_0 = 6.5000e-04
Validation auc = 0.658685
Epoch 5
Validation auc = 0.658685
Epoch 6
Validation auc = 0.712207
Epoch 7
Validation auc = 0.687793
Epoch 8
Validation auc = 0.669484
Epoch 9
Loss = 9.6456e-01, PNorm = 25.8066, GNorm = 12.9749, lr_0 = 9.9743e-04
Validation auc = 0.660094
Epoch 10
Validation auc = 0.674178
Epoch 11
Validation auc = 0.653521
Epoch 12
Validation auc = 0.684038
Epoch 13
Validation auc = 0.666667
Epoch 14
Loss = 5.4046e-01, PNorm = 25.9340, GNorm = 6.1922, lr_0 = 9.8890e-04
Validation auc = 0.668075
Epoch 15
Validation auc = 0.703756
Epoch 16
Validation auc = 0.671831
Epoch 17
Validation auc = 0.640376
Epoch 18
Validation auc = 0.637559
Epoch 19
Loss = 4.8797e-01, PNorm = 26.0552, GNorm = 2.9592, lr_0 = 9.8045e-04
Validation auc = 0.576056
Epoch 20
Validation auc = 0.638498
Epoch 21
Validation auc = 0.637089
Epoch 22
Validation auc = 0.636620
Epoch 23
Validation auc = 0.592958
Epoch 24
Loss = 4.7669e-01, PNorm = 26.1958, GNorm = 5.2852, lr_0 = 9.7207e-04
Validation auc = 0.548826
Epoch 25
Validation auc = 0.598122
Epoch 26
Validation auc = 0.638967
Epoch 27
Validation auc = 0.638498
Epoch 28
Validation auc = 0.641315
Epoch 29
Loss = 4.2599e-01, PNorm = 26.3431, GNorm = 5.6102, lr_0 = 9.6376e-04
Validation auc = 0.638967
Epoch 30
Validation auc = 0.642723
Epoch 31
Validation auc = 0.644131
Epoch 32
Validation auc = 0.645540
Epoch 33
Validation auc = 0.636620
Epoch 34
Loss = 4.9305e-01, PNorm = 26.4926, GNorm = 5.0219, lr_0 = 9.5552e-04
Validation auc = 0.648357
Epoch 35
Validation auc = 0.645070
Epoch 36
Validation auc = 0.645540
Epoch 37
Validation auc = 0.615493
Epoch 38
Validation auc = 0.582160
Epoch 39
Loss = 3.8652e-01, PNorm = 26.6507, GNorm = 2.5847, lr_0 = 9.4735e-04
Validation auc = 0.592958
Epoch 40
Validation auc = 0.634742
Epoch 41
Validation auc = 0.638967
Epoch 42
Validation auc = 0.640376
Epoch 43
Validation auc = 0.640376
Epoch 44
Loss = 3.7183e-01, PNorm = 26.8296, GNorm = 2.1936, lr_0 = 9.3925e-04
Validation auc = 0.646948
Epoch 45
Validation auc = 0.644601
Epoch 46
Validation auc = 0.640845
Epoch 47
Validation auc = 0.640845
Epoch 48
Validation auc = 0.639906
Epoch 49
Loss = 4.7810e-01, PNorm = 27.0185, GNorm = 1.7896, lr_0 = 9.3122e-04
Validation auc = 0.640845
Epoch 50
Validation auc = 0.636150
Epoch 51
Validation auc = 0.643192
Epoch 52
Validation auc = 0.633803
Epoch 53
Validation auc = 0.629108
Epoch 54
Loss = 4.9401e-01, PNorm = 27.1896, GNorm = 3.0768, lr_0 = 9.2326e-04
Validation auc = 0.608451
Epoch 55
Validation auc = 0.587793
Epoch 56
Validation auc = 0.563850
Epoch 57
Validation auc = 0.619718
Epoch 58
Validation auc = 0.625822
Epoch 59
Loss = 4.2594e-01, PNorm = 27.3995, GNorm = 6.6553, lr_0 = 9.1537e-04
Validation auc = 0.616901
Epoch 60
Validation auc = 0.591549
Epoch 61
Validation auc = 0.613615
Epoch 62
Validation auc = 0.633333
Epoch 63
Validation auc = 0.635211
Epoch 64
Loss = 4.0711e-01, PNorm = 27.5972, GNorm = 6.4435, lr_0 = 9.0754e-04
Validation auc = 0.636620
Epoch 65
Validation auc = 0.592019
Epoch 66
Validation auc = 0.575117
Epoch 67
Validation auc = 0.619249
Epoch 68
Validation auc = 0.626761
Epoch 69
Loss = 5.6725e-01, PNorm = 27.7871, GNorm = 5.5345, lr_0 = 8.9978e-04
Validation auc = 0.618310
Epoch 70
Validation auc = 0.545540
Epoch 71
Validation auc = 0.588732
Epoch 72
Validation auc = 0.593427
Epoch 73
Validation auc = 0.623474
Epoch 74
Loss = 3.4321e-01, PNorm = 28.0308, GNorm = 1.9904, lr_0 = 8.9209e-04
Validation auc = 0.646948
Epoch 75
Validation auc = 0.655399
Epoch 76
Validation auc = 0.664789
Epoch 77
Validation auc = 0.664789
Epoch 78
Validation auc = 0.661033
Epoch 79
Loss = 3.2265e-01, PNorm = 28.2781, GNorm = 1.6302, lr_0 = 8.8447e-04
Validation auc = 0.655869
Epoch 80
Validation auc = 0.655869
Epoch 81
Validation auc = 0.654930
Epoch 82
Validation auc = 0.656338
Epoch 83
Validation auc = 0.653521
Epoch 84
Loss = 3.4947e-01, PNorm = 28.4842, GNorm = 1.8012, lr_0 = 8.7691e-04
Validation auc = 0.646479
Epoch 85
Validation auc = 0.643662
Epoch 86
Validation auc = 0.637559
Epoch 87
Validation auc = 0.623474
Epoch 88
Validation auc = 0.612676
Epoch 89
Loss = 3.0953e-01, PNorm = 28.6963, GNorm = 1.6696, lr_0 = 8.6941e-04
Validation auc = 0.586854
Epoch 90
Validation auc = 0.589202
Epoch 91
Validation auc = 0.615023
Epoch 92
Validation auc = 0.629108
Epoch 93
Validation auc = 0.623005
Epoch 94
Loss = 3.1593e-01, PNorm = 28.9192, GNorm = 2.5721, lr_0 = 8.6198e-04
Validation auc = 0.635211
Epoch 95
Validation auc = 0.634742
Epoch 96
Validation auc = 0.615962
Epoch 97
Validation auc = 0.645070
Epoch 98
Validation auc = 0.659155
Epoch 99
Loss = 2.6550e-01, PNorm = 29.1825, GNorm = 1.3418, lr_0 = 8.5461e-04
Validation auc = 0.664319
Epoch 100
Validation auc = 0.665728
Epoch 101
Validation auc = 0.666667
Epoch 102
Validation auc = 0.658216
Epoch 103
Validation auc = 0.615023
Epoch 104
Loss = 3.2939e-01, PNorm = 29.4124, GNorm = 2.1786, lr_0 = 8.4730e-04
Validation auc = 0.535211
Epoch 105
Validation auc = 0.600000
Epoch 106
Validation auc = 0.634742
Epoch 107
Validation auc = 0.637559
Epoch 108
Validation auc = 0.624883
Epoch 109
Loss = 3.4709e-01, PNorm = 29.6633, GNorm = 2.3439, lr_0 = 8.4006e-04
Validation auc = 0.576056
Epoch 110
Validation auc = 0.614085
Epoch 111
Validation auc = 0.603286
Epoch 112
Validation auc = 0.569484
Epoch 113
Validation auc = 0.529577
Epoch 114
Loss = 3.4826e-01, PNorm = 29.8935, GNorm = 3.6220, lr_0 = 8.3288e-04
Validation auc = 0.593427
Epoch 115
Validation auc = 0.627230
Epoch 116
Validation auc = 0.634272
Epoch 117
Validation auc = 0.630516
Epoch 118
Validation auc = 0.622066
Epoch 119
Loss = 2.4349e-01, PNorm = 30.1160, GNorm = 1.3686, lr_0 = 8.2576e-04
Validation auc = 0.602817
Epoch 120
Validation auc = 0.606103
Epoch 121
Validation auc = 0.626761
Epoch 122
Validation auc = 0.629577
Epoch 123
Validation auc = 0.600000
Epoch 124
Loss = 3.3418e-01, PNorm = 30.3438, GNorm = 1.4243, lr_0 = 8.1870e-04
Validation auc = 0.588263
Epoch 125
Validation auc = 0.614085
Epoch 126
Validation auc = 0.621127
Epoch 127
Validation auc = 0.605164
Epoch 128
Validation auc = 0.522066
Epoch 129
Loss = 3.4333e-01, PNorm = 30.6053, GNorm = 7.6247, lr_0 = 8.1170e-04
Validation auc = 0.568075
Epoch 130
Validation auc = 0.637089
Epoch 131
Validation auc = 0.646948
Epoch 132
Validation auc = 0.653052
Epoch 133
Validation auc = 0.625822
Epoch 134
Loss = 3.2940e-01, PNorm = 30.8527, GNorm = 5.9939, lr_0 = 8.0476e-04
Validation auc = 0.612676
Epoch 135
Validation auc = 0.650704
Epoch 136
Validation auc = 0.656808
Epoch 137
Validation auc = 0.651174
Epoch 138
Validation auc = 0.627700
Epoch 139
Loss = 2.5838e-01, PNorm = 31.0674, GNorm = 2.9945, lr_0 = 7.9788e-04
Validation auc = 0.603756
Epoch 140
Validation auc = 0.623474
Epoch 141
Validation auc = 0.635211
Epoch 142
Validation auc = 0.631925
Epoch 143
Validation auc = 0.632394
Epoch 144
Loss = 2.8035e-01, PNorm = 31.2681, GNorm = 2.4807, lr_0 = 7.9106e-04
Validation auc = 0.611268
Epoch 145
Validation auc = 0.644601
Epoch 146
Validation auc = 0.652113
Epoch 147
Validation auc = 0.653052
Epoch 148
Validation auc = 0.653991
Epoch 149
Loss = 2.4042e-01, PNorm = 31.4568, GNorm = 1.5645, lr_0 = 7.8430e-04
Validation auc = 0.647887
Epoch 150
Validation auc = 0.637559
Epoch 151
Validation auc = 0.608920
Epoch 152
Validation auc = 0.625352
Epoch 153
Validation auc = 0.641315
Epoch 154
Loss = 2.7915e-01, PNorm = 31.6360, GNorm = 1.6148, lr_0 = 7.7759e-04
Validation auc = 0.645540
Epoch 155
Validation auc = 0.638498
Epoch 156
Validation auc = 0.633333
Epoch 157
Validation auc = 0.646479
Epoch 158
Validation auc = 0.653991
Epoch 159
Loss = 3.0665e-01, PNorm = 31.8348, GNorm = 2.4255, lr_0 = 7.7095e-04
Validation auc = 0.651174
Epoch 160
Validation auc = 0.640845
Epoch 161
Validation auc = 0.618779
Epoch 162
Validation auc = 0.611268
Epoch 163
Validation auc = 0.623474
Epoch 164
Loss = 2.7867e-01, PNorm = 31.9962, GNorm = 1.8019, lr_0 = 7.6436e-04
Validation auc = 0.623005
Epoch 165
Validation auc = 0.548357
Epoch 166
Validation auc = 0.484507
Epoch 167
Validation auc = 0.530047
Epoch 168
Validation auc = 0.637089
Epoch 169
Loss = 2.9136e-01, PNorm = 32.2101, GNorm = 5.1409, lr_0 = 7.5782e-04
Validation auc = 0.653052
Epoch 170
Validation auc = 0.660094
Epoch 171
Validation auc = 0.655399
Epoch 172
Validation auc = 0.645070
Epoch 173
Validation auc = 0.604695
Epoch 174
Loss = 2.6622e-01, PNorm = 32.4012, GNorm = 1.7065, lr_0 = 7.5134e-04
Validation auc = 0.547887
Epoch 175
Validation auc = 0.518779
Epoch 176
Validation auc = 0.536620
Epoch 177
Validation auc = 0.596244
Epoch 178
Validation auc = 0.633803
Epoch 179
Loss = 2.5687e-01, PNorm = 32.6110, GNorm = 1.3627, lr_0 = 7.4492e-04
Validation auc = 0.645540
Epoch 180
Validation auc = 0.655399
Epoch 181
Validation auc = 0.661033
Epoch 182
Validation auc = 0.657277
Epoch 183
Validation auc = 0.654460
Epoch 184
Loss = 2.4309e-01, PNorm = 32.7875, GNorm = 2.2133, lr_0 = 7.3855e-04
Validation auc = 0.654930
Epoch 185
Validation auc = 0.645070
Epoch 186
Validation auc = 0.606103
Epoch 187
Validation auc = 0.633333
Epoch 188
Validation auc = 0.640376
Epoch 189
Loss = 2.7649e-01, PNorm = 32.9752, GNorm = 2.9542, lr_0 = 7.3224e-04
Validation auc = 0.638967
Epoch 190
Validation auc = 0.617371
Epoch 191
Validation auc = 0.584977
Epoch 192
Validation auc = 0.612676
Epoch 193
Validation auc = 0.608451
Epoch 194
Loss = 2.2141e-01, PNorm = 33.1757, GNorm = 2.5261, lr_0 = 7.2598e-04
Validation auc = 0.588263
Epoch 195
Validation auc = 0.564319
Epoch 196
Validation auc = 0.585446
Epoch 197
Validation auc = 0.618779
Epoch 198
Validation auc = 0.642254
Epoch 199
Loss = 2.5515e-01, PNorm = 33.4004, GNorm = 2.8338, lr_0 = 7.1977e-04
Validation auc = 0.644131
Epoch 200
Validation auc = 0.642723
Epoch 201
Validation auc = 0.640376
Epoch 202
Validation auc = 0.607981
Epoch 203
Validation auc = 0.600000
Epoch 204
Loss = 2.4223e-01, PNorm = 33.5880, GNorm = 2.6049, lr_0 = 7.1362e-04
Validation auc = 0.632394
Epoch 205
Validation auc = 0.644131
Epoch 206
Validation auc = 0.628638
Epoch 207
Validation auc = 0.617840
Epoch 208
Validation auc = 0.645070
Epoch 209
Loss = 2.1291e-01, PNorm = 33.7563, GNorm = 2.2114, lr_0 = 7.0752e-04
Validation auc = 0.644601
Epoch 210
Validation auc = 0.642254
Epoch 211
Validation auc = 0.629108
Epoch 212
Validation auc = 0.624883
Epoch 213
Validation auc = 0.625352
Epoch 214
Loss = 1.5257e-01, PNorm = 33.9148, GNorm = 1.1905, lr_0 = 7.0147e-04
Validation auc = 0.635681
Epoch 215
Validation auc = 0.645540
Epoch 216
Validation auc = 0.647887
Epoch 217
Validation auc = 0.652113
Epoch 218
Validation auc = 0.649296
Epoch 219
Loss = 1.8930e-01, PNorm = 34.0785, GNorm = 2.2477, lr_0 = 6.9548e-04
Validation auc = 0.653521
Epoch 220
Validation auc = 0.653521
Epoch 221
Validation auc = 0.654930
Epoch 222
Validation auc = 0.656808
Epoch 223
Validation auc = 0.651643
Epoch 224
Loss = 1.7396e-01, PNorm = 34.2338, GNorm = 1.8718, lr_0 = 6.8953e-04
Validation auc = 0.637559
Epoch 225
Validation auc = 0.628638
Epoch 226
Validation auc = 0.623944
Epoch 227
Validation auc = 0.623944
Epoch 228
Validation auc = 0.633333
Epoch 229
Loss = 2.0617e-01, PNorm = 34.4041, GNorm = 3.0808, lr_0 = 6.8364e-04
Validation auc = 0.646479
Epoch 230
Validation auc = 0.632864
Epoch 231
Validation auc = 0.636620
Epoch 232
Validation auc = 0.651174
Epoch 233
Validation auc = 0.651643
Epoch 234
Loss = 2.2373e-01, PNorm = 34.5751, GNorm = 2.3261, lr_0 = 6.7779e-04
Validation auc = 0.638498
Epoch 235
Validation auc = 0.644131
Epoch 236
Validation auc = 0.653991
Epoch 237
Validation auc = 0.654930
Epoch 238
Validation auc = 0.654930
Epoch 239
Loss = 1.9176e-01, PNorm = 34.7160, GNorm = 2.1923, lr_0 = 6.7200e-04
Validation auc = 0.655399
Epoch 240
Validation auc = 0.649765
Epoch 241
Validation auc = 0.642723
Epoch 242
Validation auc = 0.635681
Epoch 243
Validation auc = 0.653991
Epoch 244
Loss = 1.5927e-01, PNorm = 34.8736, GNorm = 1.4597, lr_0 = 6.6625e-04
Validation auc = 0.658685
Epoch 245
Validation auc = 0.656808
Epoch 246
Validation auc = 0.647418
Epoch 247
Validation auc = 0.643662
Epoch 248
Validation auc = 0.633803
Epoch 249
Loss = 2.7124e-01, PNorm = 35.0266, GNorm = 1.7861, lr_0 = 6.6056e-04
Validation auc = 0.634272
Epoch 250
Validation auc = 0.625352
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.647418
Epoch 253
Validation auc = 0.650235
Epoch 254
Loss = 2.1411e-01, PNorm = 35.1886, GNorm = 1.2843, lr_0 = 6.5491e-04
Validation auc = 0.649765
Epoch 255
Validation auc = 0.632394
Epoch 256
Validation auc = 0.632864
Epoch 257
Validation auc = 0.630047
Epoch 258
Validation auc = 0.616432
Epoch 259
Loss = 1.8191e-01, PNorm = 35.3378, GNorm = 1.0234, lr_0 = 6.4931e-04
Validation auc = 0.612207
Epoch 260
Validation auc = 0.623944
Epoch 261
Validation auc = 0.646479
Epoch 262
Validation auc = 0.652582
Epoch 263
Validation auc = 0.655399
Epoch 264
Loss = 2.2813e-01, PNorm = 35.4904, GNorm = 2.7869, lr_0 = 6.4376e-04
Validation auc = 0.658685
Epoch 265
Validation auc = 0.635211
Epoch 266
Validation auc = 0.600939
Epoch 267
Validation auc = 0.642254
Epoch 268
Validation auc = 0.656338
Epoch 269
Loss = 2.0641e-01, PNorm = 35.6588, GNorm = 3.1578, lr_0 = 6.3826e-04
Validation auc = 0.664789
Epoch 270
Validation auc = 0.662441
Epoch 271
Validation auc = 0.673709
Epoch 272
Validation auc = 0.675587
Epoch 273
Validation auc = 0.673239
Epoch 274
Loss = 1.5572e-01, PNorm = 35.8134, GNorm = 1.1395, lr_0 = 6.3280e-04
Validation auc = 0.674648
Epoch 275
Validation auc = 0.655399
Epoch 276
Validation auc = 0.641784
Epoch 277
Validation auc = 0.653052
Epoch 278
Validation auc = 0.644601
Epoch 279
Loss = 1.7193e-01, PNorm = 35.9356, GNorm = 3.9274, lr_0 = 6.2739e-04
Validation auc = 0.627700
Epoch 280
Validation auc = 0.555399
Epoch 281
Validation auc = 0.556338
Epoch 282
Validation auc = 0.613615
Epoch 283
Validation auc = 0.650704
Epoch 284
Loss = 1.6804e-01, PNorm = 36.1032, GNorm = 2.2896, lr_0 = 6.2203e-04
Validation auc = 0.653521
Epoch 285
Validation auc = 0.654460
Epoch 286
Validation auc = 0.650704
Epoch 287
Validation auc = 0.646479
Epoch 288
Validation auc = 0.652582
Epoch 289
Loss = 1.5333e-01, PNorm = 36.2526, GNorm = 2.9092, lr_0 = 6.1671e-04
Validation auc = 0.652582
Epoch 290
Validation auc = 0.632394
Epoch 291
Validation auc = 0.623474
Epoch 292
Validation auc = 0.628638
Epoch 293
Validation auc = 0.636150
Epoch 294
Loss = 1.4768e-01, PNorm = 36.4062, GNorm = 1.3428, lr_0 = 6.1144e-04
Validation auc = 0.639437
Epoch 295
Validation auc = 0.641784
Epoch 296
Validation auc = 0.651643
Epoch 297
Validation auc = 0.653052
Epoch 298
Validation auc = 0.652582
Epoch 299
Loss = 1.6212e-01, PNorm = 36.5500, GNorm = 1.0085, lr_0 = 6.0621e-04
Validation auc = 0.638967
Model 0 best validation auc = 0.712207 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.760987
Ensemble test auc = 0.760987
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.674178
Epoch 1
Validation auc = 0.668545
Epoch 2
Validation auc = 0.728169
Epoch 3
Validation auc = 0.683099
Epoch 4
Loss = 8.0969e-01, PNorm = 25.7418, GNorm = 11.1203, lr_0 = 6.5000e-04
Validation auc = 0.656808
Epoch 5
Validation auc = 0.670892
Epoch 6
Validation auc = 0.680751
Epoch 7
Validation auc = 0.668075
Epoch 8
Validation auc = 0.664319
Epoch 9
Loss = 6.9624e-01, PNorm = 25.8152, GNorm = 5.2620, lr_0 = 9.9743e-04
Validation auc = 0.638967
Epoch 10
Validation auc = 0.632394
Epoch 11
Validation auc = 0.646479
Epoch 12
Validation auc = 0.651174
Epoch 13
Validation auc = 0.627700
Epoch 14
Loss = 5.9587e-01, PNorm = 25.9521, GNorm = 6.1249, lr_0 = 9.8890e-04
Validation auc = 0.623944
Epoch 15
Validation auc = 0.612207
Epoch 16
Validation auc = 0.578873
Epoch 17
Validation auc = 0.596244
Epoch 18
Validation auc = 0.623944
Epoch 19
Loss = 4.9683e-01, PNorm = 26.1109, GNorm = 2.4452, lr_0 = 9.8045e-04
Validation auc = 0.630516
Epoch 20
Validation auc = 0.638028
Epoch 21
Validation auc = 0.639906
Epoch 22
Validation auc = 0.637559
Epoch 23
Validation auc = 0.627700
Epoch 24
Loss = 5.8876e-01, PNorm = 26.3001, GNorm = 7.9807, lr_0 = 9.7207e-04
Validation auc = 0.627700
Epoch 25
Validation auc = 0.637559
Epoch 26
Validation auc = 0.628638
Epoch 27
Validation auc = 0.634742
Epoch 28
Validation auc = 0.614554
Epoch 29
Loss = 4.7142e-01, PNorm = 26.4753, GNorm = 3.4197, lr_0 = 9.6376e-04
Validation auc = 0.610798
Epoch 30
Validation auc = 0.634742
Epoch 31
Validation auc = 0.639906
Epoch 32
Validation auc = 0.636150
Epoch 33
Validation auc = 0.621596
Epoch 34
Loss = 3.9175e-01, PNorm = 26.6819, GNorm = 4.3101, lr_0 = 9.5552e-04
Validation auc = 0.623474
Epoch 35
Validation auc = 0.637089
Epoch 36
Validation auc = 0.621596
Epoch 37
Validation auc = 0.618310
Epoch 38
Validation auc = 0.616432
Epoch 39
Loss = 5.0480e-01, PNorm = 26.8460, GNorm = 3.0251, lr_0 = 9.4735e-04
Validation auc = 0.574178
Epoch 40
Validation auc = 0.617371
Epoch 41
Validation auc = 0.634742
Epoch 42
Validation auc = 0.641784
Epoch 43
Validation auc = 0.634742
Epoch 44
Loss = 4.2078e-01, PNorm = 27.0307, GNorm = 2.6625, lr_0 = 9.3925e-04
Validation auc = 0.637559
Epoch 45
Validation auc = 0.632864
Epoch 46
Validation auc = 0.630516
Epoch 47
Validation auc = 0.594366
Epoch 48
Validation auc = 0.623944
Epoch 49
Loss = 5.1563e-01, PNorm = 27.2244, GNorm = 6.2621, lr_0 = 9.3122e-04
Validation auc = 0.624883
Epoch 50
Validation auc = 0.615493
Epoch 51
Validation auc = 0.630047
Epoch 52
Validation auc = 0.644131
Epoch 53
Validation auc = 0.646479
Epoch 54
Loss = 6.7435e-01, PNorm = 27.4485, GNorm = 3.4175, lr_0 = 9.2326e-04
Validation auc = 0.643662
Epoch 55
Validation auc = 0.636620
Epoch 56
Validation auc = 0.612676
Epoch 57
Validation auc = 0.632864
Epoch 58
Validation auc = 0.632864
Epoch 59
Loss = 3.5504e-01, PNorm = 27.6530, GNorm = 3.3287, lr_0 = 9.1537e-04
Validation auc = 0.644601
Epoch 60
Validation auc = 0.638967
Epoch 61
Validation auc = 0.651174
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.637559
Epoch 64
Loss = 4.1090e-01, PNorm = 27.8487, GNorm = 7.6502, lr_0 = 9.0754e-04
Validation auc = 0.584977
Epoch 65
Validation auc = 0.633803
Epoch 66
Validation auc = 0.634742
Epoch 67
Validation auc = 0.614085
Epoch 68
Validation auc = 0.583568
Epoch 69
Loss = 5.0858e-01, PNorm = 28.0593, GNorm = 5.7221, lr_0 = 8.9978e-04
Validation auc = 0.641784
Epoch 70
Validation auc = 0.641315
Epoch 71
Validation auc = 0.640376
Epoch 72
Validation auc = 0.626761
Epoch 73
Validation auc = 0.614554
Epoch 74
Loss = 4.6220e-01, PNorm = 28.2705, GNorm = 2.1603, lr_0 = 8.9209e-04
Validation auc = 0.639437
Epoch 75
Validation auc = 0.643662
Epoch 76
Validation auc = 0.640845
Epoch 77
Validation auc = 0.632864
Epoch 78
Validation auc = 0.623005
Epoch 79
Loss = 4.0366e-01, PNorm = 28.4809, GNorm = 1.9217, lr_0 = 8.8447e-04
Validation auc = 0.629577
Epoch 80
Validation auc = 0.642254
Epoch 81
Validation auc = 0.641315
Epoch 82
Validation auc = 0.631455
Epoch 83
Validation auc = 0.622535
Epoch 84
Loss = 3.8061e-01, PNorm = 28.6912, GNorm = 1.4605, lr_0 = 8.7691e-04
Validation auc = 0.623005
Epoch 85
Validation auc = 0.619718
Epoch 86
Validation auc = 0.585446
Epoch 87
Validation auc = 0.584977
Epoch 88
Validation auc = 0.629108
Epoch 89
Loss = 3.5547e-01, PNorm = 28.8954, GNorm = 1.8434, lr_0 = 8.6941e-04
Validation auc = 0.633333
Epoch 90
Validation auc = 0.631925
Epoch 91
Validation auc = 0.631455
Epoch 92
Validation auc = 0.587324
Epoch 93
Validation auc = 0.633333
Epoch 94
Loss = 3.7709e-01, PNorm = 29.1246, GNorm = 2.3101, lr_0 = 8.6198e-04
Validation auc = 0.647418
Epoch 95
Validation auc = 0.652582
Epoch 96
Validation auc = 0.640376
Epoch 97
Validation auc = 0.626761
Epoch 98
Validation auc = 0.632394
Epoch 99
Loss = 3.1626e-01, PNorm = 29.3475, GNorm = 1.9578, lr_0 = 8.5461e-04
Validation auc = 0.631925
Epoch 100
Validation auc = 0.618310
Epoch 101
Validation auc = 0.630986
Epoch 102
Validation auc = 0.635211
Epoch 103
Validation auc = 0.639906
Epoch 104
Loss = 2.7258e-01, PNorm = 29.5743, GNorm = 1.6051, lr_0 = 8.4730e-04
Validation auc = 0.640845
Epoch 105
Validation auc = 0.639906
Epoch 106
Validation auc = 0.646948
Epoch 107
Validation auc = 0.651643
Epoch 108
Validation auc = 0.650235
Epoch 109
Loss = 3.1070e-01, PNorm = 29.8196, GNorm = 1.8299, lr_0 = 8.4006e-04
Validation auc = 0.642254
Epoch 110
Validation auc = 0.646479
Epoch 111
Validation auc = 0.646948
Epoch 112
Validation auc = 0.633333
Epoch 113
Validation auc = 0.563850
Epoch 114
Loss = 3.4133e-01, PNorm = 30.0451, GNorm = 2.0929, lr_0 = 8.3288e-04
Validation auc = 0.584977
Epoch 115
Validation auc = 0.644601
Epoch 116
Validation auc = 0.662441
Epoch 117
Validation auc = 0.660563
Epoch 118
Validation auc = 0.661972
Epoch 119
Loss = 4.2541e-01, PNorm = 30.2839, GNorm = 3.1119, lr_0 = 8.2576e-04
Validation auc = 0.646009
Epoch 120
Validation auc = 0.600000
Epoch 121
Validation auc = 0.561972
Epoch 122
Validation auc = 0.520188
Epoch 123
Validation auc = 0.568545
Epoch 124
Loss = 2.3745e-01, PNorm = 30.5366, GNorm = 2.0536, lr_0 = 8.1870e-04
Validation auc = 0.642723
Epoch 125
Validation auc = 0.652582
Epoch 126
Validation auc = 0.652582
Epoch 127
Validation auc = 0.650704
Epoch 128
Validation auc = 0.607512
Epoch 129
Loss = 3.5900e-01, PNorm = 30.7813, GNorm = 4.5788, lr_0 = 8.1170e-04
Validation auc = 0.600000
Epoch 130
Validation auc = 0.622066
Epoch 131
Validation auc = 0.622535
Epoch 132
Validation auc = 0.628638
Epoch 133
Validation auc = 0.655869
Epoch 134
Loss = 2.8183e-01, PNorm = 31.0372, GNorm = 1.9385, lr_0 = 8.0476e-04
Validation auc = 0.663850
Epoch 135
Validation auc = 0.656338
Epoch 136
Validation auc = 0.656808
Epoch 137
Validation auc = 0.646479
Epoch 138
Validation auc = 0.639906
Epoch 139
Loss = 2.1636e-01, PNorm = 31.2691, GNorm = 1.3925, lr_0 = 7.9788e-04
Validation auc = 0.644131
Epoch 140
Validation auc = 0.642254
Epoch 141
Validation auc = 0.641784
Epoch 142
Validation auc = 0.644131
Epoch 143
Validation auc = 0.651643
Epoch 144
Loss = 2.6577e-01, PNorm = 31.4850, GNorm = 2.1018, lr_0 = 7.9106e-04
Validation auc = 0.648826
Epoch 145
Validation auc = 0.650235
Epoch 146
Validation auc = 0.657277
Epoch 147
Validation auc = 0.646948
Epoch 148
Validation auc = 0.623474
Epoch 149
Loss = 2.7217e-01, PNorm = 31.6871, GNorm = 2.0661, lr_0 = 7.8430e-04
Validation auc = 0.633333
Epoch 150
Validation auc = 0.631925
Epoch 151
Validation auc = 0.632394
Epoch 152
Validation auc = 0.631455
Epoch 153
Validation auc = 0.610798
Epoch 154
Loss = 2.8294e-01, PNorm = 31.8994, GNorm = 2.5398, lr_0 = 7.7759e-04
Validation auc = 0.624883
Epoch 155
Validation auc = 0.630516
Epoch 156
Validation auc = 0.630516
Epoch 157
Validation auc = 0.627230
Epoch 158
Validation auc = 0.626761
Epoch 159
Loss = 2.6698e-01, PNorm = 32.1122, GNorm = 1.7926, lr_0 = 7.7095e-04
Validation auc = 0.610329
Epoch 160
Validation auc = 0.596714
Epoch 161
Validation auc = 0.594366
Epoch 162
Validation auc = 0.615023
Epoch 163
Validation auc = 0.649765
Epoch 164
Loss = 2.8735e-01, PNorm = 32.3467, GNorm = 2.6343, lr_0 = 7.6436e-04
Validation auc = 0.650704
Epoch 165
Validation auc = 0.592958
Epoch 166
Validation auc = 0.633333
Epoch 167
Validation auc = 0.628169
Epoch 168
Validation auc = 0.542254
Epoch 169
Loss = 3.9533e-01, PNorm = 32.5822, GNorm = 9.3860, lr_0 = 7.5782e-04
Validation auc = 0.599061
Epoch 170
Validation auc = 0.647418
Epoch 171
Validation auc = 0.644131
Epoch 172
Validation auc = 0.618779
Epoch 173
Validation auc = 0.570423
Epoch 174
Loss = 2.4768e-01, PNorm = 32.8017, GNorm = 5.2670, lr_0 = 7.5134e-04
Validation auc = 0.615493
Epoch 175
Validation auc = 0.643662
Epoch 176
Validation auc = 0.642254
Epoch 177
Validation auc = 0.623474
Epoch 178
Validation auc = 0.544131
Epoch 179
Loss = 2.9609e-01, PNorm = 33.0018, GNorm = 2.0724, lr_0 = 7.4492e-04
Validation auc = 0.578404
Epoch 180
Validation auc = 0.623005
Epoch 181
Validation auc = 0.644131
Epoch 182
Validation auc = 0.638498
Epoch 183
Validation auc = 0.639906
Epoch 184
Loss = 2.7370e-01, PNorm = 33.2065, GNorm = 1.6334, lr_0 = 7.3855e-04
Validation auc = 0.658685
Epoch 185
Validation auc = 0.654460
Epoch 186
Validation auc = 0.651174
Epoch 187
Validation auc = 0.643192
Epoch 188
Validation auc = 0.641315
Epoch 189
Loss = 2.0689e-01, PNorm = 33.3963, GNorm = 2.9318, lr_0 = 7.3224e-04
Validation auc = 0.646479
Epoch 190
Validation auc = 0.642254
Epoch 191
Validation auc = 0.638967
Epoch 192
Validation auc = 0.644601
Epoch 193
Validation auc = 0.625352
Epoch 194
Loss = 2.0112e-01, PNorm = 33.5686, GNorm = 1.5548, lr_0 = 7.2598e-04
Validation auc = 0.603756
Epoch 195
Validation auc = 0.628638
Epoch 196
Validation auc = 0.643662
Epoch 197
Validation auc = 0.651174
Epoch 198
Validation auc = 0.659155
Epoch 199
Loss = 1.5667e-01, PNorm = 33.7636, GNorm = 1.5645, lr_0 = 7.1977e-04
Validation auc = 0.657277
Epoch 200
Validation auc = 0.652113
Epoch 201
Validation auc = 0.634742
Epoch 202
Validation auc = 0.589671
Epoch 203
Validation auc = 0.623474
Epoch 204
Loss = 2.4115e-01, PNorm = 33.9572, GNorm = 4.0124, lr_0 = 7.1362e-04
Validation auc = 0.646479
Epoch 205
Validation auc = 0.644601
Epoch 206
Validation auc = 0.662441
Epoch 207
Validation auc = 0.661033
Epoch 208
Validation auc = 0.657277
Epoch 209
Loss = 2.1791e-01, PNorm = 34.1595, GNorm = 1.5360, lr_0 = 7.0752e-04
Validation auc = 0.595305
Epoch 210
Validation auc = 0.637089
Epoch 211
Validation auc = 0.657277
Epoch 212
Validation auc = 0.663850
Epoch 213
Validation auc = 0.639437
Epoch 214
Loss = 2.1248e-01, PNorm = 34.3654, GNorm = 4.6776, lr_0 = 7.0147e-04
Validation auc = 0.650235
Epoch 215
Validation auc = 0.661972
Epoch 216
Validation auc = 0.661033
Epoch 217
Validation auc = 0.661502
Epoch 218
Validation auc = 0.654930
Epoch 219
Loss = 2.5380e-01, PNorm = 34.5291, GNorm = 2.6502, lr_0 = 6.9548e-04
Validation auc = 0.656338
Epoch 220
Validation auc = 0.653521
Epoch 221
Validation auc = 0.638967
Epoch 222
Validation auc = 0.535211
Epoch 223
Validation auc = 0.533333
Epoch 224
Loss = 2.0228e-01, PNorm = 34.7109, GNorm = 2.4993, lr_0 = 6.8953e-04
Validation auc = 0.621596
Epoch 225
Validation auc = 0.636150
Epoch 226
Validation auc = 0.638028
Epoch 227
Validation auc = 0.641784
Epoch 228
Validation auc = 0.640376
Epoch 229
Loss = 2.3420e-01, PNorm = 34.9219, GNorm = 2.2615, lr_0 = 6.8364e-04
Validation auc = 0.653521
Epoch 230
Validation auc = 0.651174
Epoch 231
Validation auc = 0.631925
Epoch 232
Validation auc = 0.620188
Epoch 233
Validation auc = 0.611268
Epoch 234
Loss = 1.8672e-01, PNorm = 35.1088, GNorm = 2.1807, lr_0 = 6.7779e-04
Validation auc = 0.641315
Epoch 235
Validation auc = 0.651174
Epoch 236
Validation auc = 0.652582
Epoch 237
Validation auc = 0.638028
Epoch 238
Validation auc = 0.636150
Epoch 239
Loss = 1.7410e-01, PNorm = 35.3083, GNorm = 1.7519, lr_0 = 6.7200e-04
Validation auc = 0.628638
Epoch 240
Validation auc = 0.619718
Epoch 241
Validation auc = 0.625822
Epoch 242
Validation auc = 0.617840
Epoch 243
Validation auc = 0.601878
Epoch 244
Loss = 2.2198e-01, PNorm = 35.4925, GNorm = 2.9782, lr_0 = 6.6625e-04
Validation auc = 0.633333
Epoch 245
Validation auc = 0.638498
Epoch 246
Validation auc = 0.623005
Epoch 247
Validation auc = 0.607512
Epoch 248
Validation auc = 0.619249
Epoch 249
Loss = 1.6005e-01, PNorm = 35.6845, GNorm = 2.1631, lr_0 = 6.6056e-04
Validation auc = 0.637089
Epoch 250
Validation auc = 0.644131
Epoch 251
Validation auc = 0.651643
Epoch 252
Validation auc = 0.653521
Epoch 253
Validation auc = 0.625822
Epoch 254
Loss = 1.9882e-01, PNorm = 35.8585, GNorm = 1.9342, lr_0 = 6.5491e-04
Validation auc = 0.645070
Epoch 255
Validation auc = 0.652113
Epoch 256
Validation auc = 0.636620
Epoch 257
Validation auc = 0.615493
Epoch 258
Validation auc = 0.606103
Epoch 259
Loss = 2.4451e-01, PNorm = 36.0284, GNorm = 2.7532, lr_0 = 6.4931e-04
Validation auc = 0.653052
Epoch 260
Validation auc = 0.660094
Epoch 261
Validation auc = 0.660094
Epoch 262
Validation auc = 0.655399
Epoch 263
Validation auc = 0.642254
Epoch 264
Loss = 1.4517e-01, PNorm = 36.1748, GNorm = 2.4279, lr_0 = 6.4376e-04
Validation auc = 0.630986
Epoch 265
Validation auc = 0.625352
Epoch 266
Validation auc = 0.618310
Epoch 267
Validation auc = 0.628169
Epoch 268
Validation auc = 0.636150
Epoch 269
Loss = 1.5466e-01, PNorm = 36.3462, GNorm = 1.8507, lr_0 = 6.3826e-04
Validation auc = 0.632864
Epoch 270
Validation auc = 0.636150
Epoch 271
Validation auc = 0.633333
Epoch 272
Validation auc = 0.621596
Epoch 273
Validation auc = 0.612676
Epoch 274
Loss = 1.6575e-01, PNorm = 36.5060, GNorm = 1.8367, lr_0 = 6.3280e-04
Validation auc = 0.576526
Epoch 275
Validation auc = 0.585915
Epoch 276
Validation auc = 0.617840
Epoch 277
Validation auc = 0.636150
Epoch 278
Validation auc = 0.641784
Epoch 279
Loss = 1.2129e-01, PNorm = 36.7017, GNorm = 0.8239, lr_0 = 6.2739e-04
Validation auc = 0.641784
Epoch 280
Validation auc = 0.645070
Epoch 281
Validation auc = 0.650704
Epoch 282
Validation auc = 0.648357
Epoch 283
Validation auc = 0.649296
Epoch 284
Loss = 1.4876e-01, PNorm = 36.8591, GNorm = 1.3623, lr_0 = 6.2203e-04
Validation auc = 0.643662
Epoch 285
Validation auc = 0.630516
Epoch 286
Validation auc = 0.625352
Epoch 287
Validation auc = 0.639437
Epoch 288
Validation auc = 0.639906
Epoch 289
Loss = 1.6917e-01, PNorm = 37.0039, GNorm = 1.7758, lr_0 = 6.1671e-04
Validation auc = 0.626291
Epoch 290
Validation auc = 0.628638
Epoch 291
Validation auc = 0.649296
Epoch 292
Validation auc = 0.645540
Epoch 293
Validation auc = 0.647418
Epoch 294
Loss = 2.1354e-01, PNorm = 37.1668, GNorm = 3.1335, lr_0 = 6.1144e-04
Validation auc = 0.645540
Epoch 295
Validation auc = 0.630986
Epoch 296
Validation auc = 0.637089
Epoch 297
Validation auc = 0.639906
Epoch 298
Validation auc = 0.637559
Epoch 299
Loss = 1.4534e-01, PNorm = 37.3139, GNorm = 1.5415, lr_0 = 6.0621e-04
Validation auc = 0.626291
Model 0 best validation auc = 0.728169 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.762793
Ensemble test auc = 0.762793
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.672770
Epoch 1
Validation auc = 0.661502
Epoch 2
Validation auc = 0.654930
Epoch 3
Validation auc = 0.702817
Epoch 4
Loss = 7.7719e-01, PNorm = 25.7417, GNorm = 4.0556, lr_0 = 6.5000e-04
Validation auc = 0.653521
Epoch 5
Validation auc = 0.656808
Epoch 6
Validation auc = 0.673239
Epoch 7
Validation auc = 0.659624
Epoch 8
Validation auc = 0.652113
Epoch 9
Loss = 7.0271e-01, PNorm = 25.8159, GNorm = 5.9397, lr_0 = 9.9743e-04
Validation auc = 0.632864
Epoch 10
Validation auc = 0.633333
Epoch 11
Validation auc = 0.638967
Epoch 12
Validation auc = 0.627230
Epoch 13
Validation auc = 0.648357
Epoch 14
Loss = 5.2077e-01, PNorm = 25.9593, GNorm = 6.5275, lr_0 = 9.8890e-04
Validation auc = 0.636150
Epoch 15
Validation auc = 0.635681
Epoch 16
Validation auc = 0.635211
Epoch 17
Validation auc = 0.625822
Epoch 18
Validation auc = 0.626291
Epoch 19
Loss = 6.0253e-01, PNorm = 26.0968, GNorm = 7.1212, lr_0 = 9.8045e-04
Validation auc = 0.528169
Epoch 20
Validation auc = 0.623474
Epoch 21
Validation auc = 0.626291
Epoch 22
Validation auc = 0.628638
Epoch 23
Validation auc = 0.598122
Epoch 24
Loss = 5.6430e-01, PNorm = 26.2446, GNorm = 8.1341, lr_0 = 9.7207e-04
Validation auc = 0.627700
Epoch 25
Validation auc = 0.630986
Epoch 26
Validation auc = 0.634272
Epoch 27
Validation auc = 0.644601
Epoch 28
Validation auc = 0.630986
Epoch 29
Loss = 5.9610e-01, PNorm = 26.3903, GNorm = 8.0355, lr_0 = 9.6376e-04
Validation auc = 0.637559
Epoch 30
Validation auc = 0.630986
Epoch 31
Validation auc = 0.630986
Epoch 32
Validation auc = 0.598592
Epoch 33
Validation auc = 0.627230
Epoch 34
Loss = 5.3285e-01, PNorm = 26.5521, GNorm = 2.5326, lr_0 = 9.5552e-04
Validation auc = 0.638028
Epoch 35
Validation auc = 0.640845
Epoch 36
Validation auc = 0.653991
Epoch 37
Validation auc = 0.646479
Epoch 38
Validation auc = 0.645540
Epoch 39
Loss = 3.9795e-01, PNorm = 26.7237, GNorm = 2.2793, lr_0 = 9.4735e-04
Validation auc = 0.641784
Epoch 40
Validation auc = 0.633803
Epoch 41
Validation auc = 0.617371
Epoch 42
Validation auc = 0.621596
Epoch 43
Validation auc = 0.623005
Epoch 44
Loss = 4.5234e-01, PNorm = 26.8938, GNorm = 2.3674, lr_0 = 9.3925e-04
Validation auc = 0.589202
Epoch 45
Validation auc = 0.576995
Epoch 46
Validation auc = 0.631925
Epoch 47
Validation auc = 0.626761
Epoch 48
Validation auc = 0.632394
Epoch 49
Loss = 5.3974e-01, PNorm = 27.0780, GNorm = 3.1749, lr_0 = 9.3122e-04
Validation auc = 0.618779
Epoch 50
Validation auc = 0.614085
Epoch 51
Validation auc = 0.612676
Epoch 52
Validation auc = 0.615023
Epoch 53
Validation auc = 0.590610
Epoch 54
Loss = 3.4273e-01, PNorm = 27.2720, GNorm = 2.2863, lr_0 = 9.2326e-04
Validation auc = 0.578404
Epoch 55
Validation auc = 0.618310
Epoch 56
Validation auc = 0.634742
Epoch 57
Validation auc = 0.639437
Epoch 58
Validation auc = 0.636150
Epoch 59
Loss = 4.4076e-01, PNorm = 27.4845, GNorm = 5.4840, lr_0 = 9.1537e-04
Validation auc = 0.599531
Epoch 60
Validation auc = 0.579812
Epoch 61
Validation auc = 0.563380
Epoch 62
Validation auc = 0.596714
Epoch 63
Validation auc = 0.629577
Epoch 64
Loss = 3.5899e-01, PNorm = 27.7094, GNorm = 1.4825, lr_0 = 9.0754e-04
Validation auc = 0.646009
Epoch 65
Validation auc = 0.643662
Epoch 66
Validation auc = 0.642254
Epoch 67
Validation auc = 0.643192
Epoch 68
Validation auc = 0.640845
Epoch 69
Loss = 3.7486e-01, PNorm = 27.9029, GNorm = 2.0758, lr_0 = 8.9978e-04
Validation auc = 0.640376
Epoch 70
Validation auc = 0.634272
Epoch 71
Validation auc = 0.589202
Epoch 72
Validation auc = 0.595305
Epoch 73
Validation auc = 0.608920
Epoch 74
Loss = 4.1373e-01, PNorm = 28.0968, GNorm = 5.5848, lr_0 = 8.9209e-04
Validation auc = 0.631925
Epoch 75
Validation auc = 0.624413
Epoch 76
Validation auc = 0.634272
Epoch 77
Validation auc = 0.653052
Epoch 78
Validation auc = 0.647887
Epoch 79
Loss = 4.6479e-01, PNorm = 28.3252, GNorm = 3.2657, lr_0 = 8.8447e-04
Validation auc = 0.577934
Epoch 80
Validation auc = 0.598122
Epoch 81
Validation auc = 0.602347
Epoch 82
Validation auc = 0.621596
Epoch 83
Validation auc = 0.648357
Epoch 84
Loss = 3.3606e-01, PNorm = 28.5763, GNorm = 1.5395, lr_0 = 8.7691e-04
Validation auc = 0.650704
Epoch 85
Validation auc = 0.645540
Epoch 86
Validation auc = 0.643192
Epoch 87
Validation auc = 0.642723
Epoch 88
Validation auc = 0.630986
Epoch 89
Loss = 3.1436e-01, PNorm = 28.8107, GNorm = 2.5140, lr_0 = 8.6941e-04
Validation auc = 0.630516
Epoch 90
Validation auc = 0.638498
Epoch 91
Validation auc = 0.638498
Epoch 92
Validation auc = 0.582629
Epoch 93
Validation auc = 0.630516
Epoch 94
Loss = 3.1409e-01, PNorm = 29.0212, GNorm = 2.5859, lr_0 = 8.6198e-04
Validation auc = 0.646009
Epoch 95
Validation auc = 0.645540
Epoch 96
Validation auc = 0.627230
Epoch 97
Validation auc = 0.642723
Epoch 98
Validation auc = 0.651643
Epoch 99
Loss = 3.8554e-01, PNorm = 29.2230, GNorm = 4.4245, lr_0 = 8.5461e-04
Validation auc = 0.650704
Epoch 100
Validation auc = 0.623944
Epoch 101
Validation auc = 0.607042
Epoch 102
Validation auc = 0.630986
Epoch 103
Validation auc = 0.636620
Epoch 104
Loss = 3.9975e-01, PNorm = 29.4155, GNorm = 1.6873, lr_0 = 8.4730e-04
Validation auc = 0.617371
Epoch 105
Validation auc = 0.609859
Epoch 106
Validation auc = 0.640376
Epoch 107
Validation auc = 0.646009
Epoch 108
Validation auc = 0.641784
Epoch 109
Loss = 3.5166e-01, PNorm = 29.6253, GNorm = 2.4587, lr_0 = 8.4006e-04
Validation auc = 0.635211
Epoch 110
Validation auc = 0.637559
Epoch 111
Validation auc = 0.628638
Epoch 112
Validation auc = 0.562911
Epoch 113
Validation auc = 0.571831
Epoch 114
Loss = 3.1812e-01, PNorm = 29.8456, GNorm = 1.8425, lr_0 = 8.3288e-04
Validation auc = 0.602347
Epoch 115
Validation auc = 0.629108
Epoch 116
Validation auc = 0.620188
Epoch 117
Validation auc = 0.617840
Epoch 118
Validation auc = 0.612676
Epoch 119
Loss = 2.5863e-01, PNorm = 30.0933, GNorm = 1.1415, lr_0 = 8.2576e-04
Validation auc = 0.631455
Epoch 120
Validation auc = 0.631925
Epoch 121
Validation auc = 0.638498
Epoch 122
Validation auc = 0.636150
Epoch 123
Validation auc = 0.653521
Epoch 124
Loss = 2.6412e-01, PNorm = 30.3148, GNorm = 1.2807, lr_0 = 8.1870e-04
Validation auc = 0.647418
Epoch 125
Validation auc = 0.639437
Epoch 126
Validation auc = 0.610798
Epoch 127
Validation auc = 0.590610
Epoch 128
Validation auc = 0.627230
Epoch 129
Loss = 3.1562e-01, PNorm = 30.5280, GNorm = 4.7823, lr_0 = 8.1170e-04
Validation auc = 0.612207
Epoch 130
Validation auc = 0.567606
Epoch 131
Validation auc = 0.592488
Epoch 132
Validation auc = 0.635211
Epoch 133
Validation auc = 0.638028
Epoch 134
Loss = 3.2850e-01, PNorm = 30.7765, GNorm = 2.9751, lr_0 = 8.0476e-04
Validation auc = 0.625822
Epoch 135
Validation auc = 0.611737
Epoch 136
Validation auc = 0.634742
Epoch 137
Validation auc = 0.644131
Epoch 138
Validation auc = 0.636150
Epoch 139
Loss = 3.2091e-01, PNorm = 30.9732, GNorm = 4.3253, lr_0 = 7.9788e-04
Validation auc = 0.617371
Epoch 140
Validation auc = 0.551174
Epoch 141
Validation auc = 0.605164
Epoch 142
Validation auc = 0.644131
Epoch 143
Validation auc = 0.651174
Epoch 144
Loss = 3.2520e-01, PNorm = 31.2092, GNorm = 2.2239, lr_0 = 7.9106e-04
Validation auc = 0.626291
Epoch 145
Validation auc = 0.580282
Epoch 146
Validation auc = 0.604225
Epoch 147
Validation auc = 0.634742
Epoch 148
Validation auc = 0.659155
Epoch 149
Loss = 2.9550e-01, PNorm = 31.4625, GNorm = 4.9160, lr_0 = 7.8430e-04
Validation auc = 0.658216
Epoch 150
Validation auc = 0.651643
Epoch 151
Validation auc = 0.641315
Epoch 152
Validation auc = 0.647418
Epoch 153
Validation auc = 0.651643
Epoch 154
Loss = 3.1919e-01, PNorm = 31.6693, GNorm = 3.0021, lr_0 = 7.7759e-04
Validation auc = 0.645540
Epoch 155
Validation auc = 0.636620
Epoch 156
Validation auc = 0.604695
Epoch 157
Validation auc = 0.610329
Epoch 158
Validation auc = 0.648826
Epoch 159
Loss = 2.8353e-01, PNorm = 31.8673, GNorm = 4.9253, lr_0 = 7.7095e-04
Validation auc = 0.653052
Epoch 160
Validation auc = 0.619249
Epoch 161
Validation auc = 0.634272
Epoch 162
Validation auc = 0.629108
Epoch 163
Validation auc = 0.623005
Epoch 164
Loss = 2.5199e-01, PNorm = 32.0641, GNorm = 1.7397, lr_0 = 7.6436e-04
Validation auc = 0.576995
Epoch 165
Validation auc = 0.591549
Epoch 166
Validation auc = 0.633803
Epoch 167
Validation auc = 0.639437
Epoch 168
Validation auc = 0.638028
Epoch 169
Loss = 2.4327e-01, PNorm = 32.2554, GNorm = 4.5645, lr_0 = 7.5782e-04
Validation auc = 0.614554
Epoch 170
Validation auc = 0.627700
Epoch 171
Validation auc = 0.639906
Epoch 172
Validation auc = 0.643662
Epoch 173
Validation auc = 0.618310
Epoch 174
Loss = 2.4362e-01, PNorm = 32.4490, GNorm = 2.1889, lr_0 = 7.5134e-04
Validation auc = 0.606573
Epoch 175
Validation auc = 0.642723
Epoch 176
Validation auc = 0.654930
Epoch 177
Validation auc = 0.656808
Epoch 178
Validation auc = 0.624413
Epoch 179
Loss = 2.6486e-01, PNorm = 32.6902, GNorm = 3.7959, lr_0 = 7.4492e-04
Validation auc = 0.606573
Epoch 180
Validation auc = 0.632864
Epoch 181
Validation auc = 0.644601
Epoch 182
Validation auc = 0.644601
Epoch 183
Validation auc = 0.606573
Epoch 184
Loss = 2.7780e-01, PNorm = 32.8965, GNorm = 5.7042, lr_0 = 7.3855e-04
Validation auc = 0.597183
Epoch 185
Validation auc = 0.620188
Epoch 186
Validation auc = 0.642723
Epoch 187
Validation auc = 0.648826
Epoch 188
Validation auc = 0.651174
Epoch 189
Loss = 2.2775e-01, PNorm = 33.0873, GNorm = 1.9776, lr_0 = 7.3224e-04
Validation auc = 0.651643
Epoch 190
Validation auc = 0.655399
Epoch 191
Validation auc = 0.654460
Epoch 192
Validation auc = 0.652582
Epoch 193
Validation auc = 0.644601
Epoch 194
Loss = 2.1287e-01, PNorm = 33.2638, GNorm = 1.7547, lr_0 = 7.2598e-04
Validation auc = 0.623474
Epoch 195
Validation auc = 0.614554
Epoch 196
Validation auc = 0.639906
Epoch 197
Validation auc = 0.654460
Epoch 198
Validation auc = 0.653521
Epoch 199
Loss = 2.1179e-01, PNorm = 33.4623, GNorm = 4.4080, lr_0 = 7.1977e-04
Validation auc = 0.647418
Epoch 200
Validation auc = 0.661033
Epoch 201
Validation auc = 0.663380
Epoch 202
Validation auc = 0.662441
Epoch 203
Validation auc = 0.655869
Epoch 204
Loss = 2.5298e-01, PNorm = 33.6481, GNorm = 3.0180, lr_0 = 7.1362e-04
Validation auc = 0.644131
Epoch 205
Validation auc = 0.650235
Epoch 206
Validation auc = 0.644601
Epoch 207
Validation auc = 0.612676
Epoch 208
Validation auc = 0.592019
Epoch 209
Loss = 2.0631e-01, PNorm = 33.8121, GNorm = 5.8809, lr_0 = 7.0752e-04
Validation auc = 0.618310
Epoch 210
Validation auc = 0.645540
Epoch 211
Validation auc = 0.653521
Epoch 212
Validation auc = 0.648357
Epoch 213
Validation auc = 0.626761
Epoch 214
Loss = 2.7421e-01, PNorm = 33.9895, GNorm = 2.6079, lr_0 = 7.0147e-04
Validation auc = 0.608451
Epoch 215
Validation auc = 0.600939
Epoch 216
Validation auc = 0.595775
Epoch 217
Validation auc = 0.606573
Epoch 218
Validation auc = 0.607042
Epoch 219
Loss = 2.6513e-01, PNorm = 34.1885, GNorm = 2.3586, lr_0 = 6.9548e-04
Validation auc = 0.619718
Epoch 220
Validation auc = 0.625822
Epoch 221
Validation auc = 0.626761
Epoch 222
Validation auc = 0.630986
Epoch 223
Validation auc = 0.614085
Epoch 224
Loss = 2.1547e-01, PNorm = 34.3673, GNorm = 2.1376, lr_0 = 6.8953e-04
Validation auc = 0.615493
Epoch 225
Validation auc = 0.596714
Epoch 226
Validation auc = 0.566197
Epoch 227
Validation auc = 0.543192
Epoch 228
Validation auc = 0.589671
Epoch 229
Loss = 1.8587e-01, PNorm = 34.5614, GNorm = 1.5355, lr_0 = 6.8364e-04
Validation auc = 0.619718
Epoch 230
Validation auc = 0.633333
Epoch 231
Validation auc = 0.630516
Epoch 232
Validation auc = 0.617371
Epoch 233
Validation auc = 0.614554
Epoch 234
Loss = 1.6386e-01, PNorm = 34.7540, GNorm = 1.7290, lr_0 = 6.7779e-04
Validation auc = 0.617840
Epoch 235
Validation auc = 0.620657
Epoch 236
Validation auc = 0.625352
Epoch 237
Validation auc = 0.609859
Epoch 238
Validation auc = 0.577934
Epoch 239
Loss = 1.9032e-01, PNorm = 34.9250, GNorm = 1.5203, lr_0 = 6.7200e-04
Validation auc = 0.591080
Epoch 240
Validation auc = 0.591549
Epoch 241
Validation auc = 0.576526
Epoch 242
Validation auc = 0.578873
Epoch 243
Validation auc = 0.586385
Epoch 244
Loss = 1.9614e-01, PNorm = 35.1035, GNorm = 1.5758, lr_0 = 6.6625e-04
Validation auc = 0.605634
Epoch 245
Validation auc = 0.620657
Epoch 246
Validation auc = 0.629577
Epoch 247
Validation auc = 0.633803
Epoch 248
Validation auc = 0.634742
Epoch 249
Loss = 1.4251e-01, PNorm = 35.2730, GNorm = 1.5679, lr_0 = 6.6056e-04
Validation auc = 0.641784
Epoch 250
Validation auc = 0.647887
Epoch 251
Validation auc = 0.641784
Epoch 252
Validation auc = 0.643662
Epoch 253
Validation auc = 0.634742
Epoch 254
Loss = 1.9059e-01, PNorm = 35.4202, GNorm = 1.7786, lr_0 = 6.5491e-04
Validation auc = 0.600939
Epoch 255
Validation auc = 0.580751
Epoch 256
Validation auc = 0.602347
Epoch 257
Validation auc = 0.644601
Epoch 258
Validation auc = 0.654930
Epoch 259
Loss = 1.5523e-01, PNorm = 35.5817, GNorm = 3.3033, lr_0 = 6.4931e-04
Validation auc = 0.649296
Epoch 260
Validation auc = 0.648826
Epoch 261
Validation auc = 0.650704
Epoch 262
Validation auc = 0.647887
Epoch 263
Validation auc = 0.630047
Epoch 264
Loss = 1.5024e-01, PNorm = 35.7173, GNorm = 2.8114, lr_0 = 6.4376e-04
Validation auc = 0.566197
Epoch 265
Validation auc = 0.575117
Epoch 266
Validation auc = 0.612676
Epoch 267
Validation auc = 0.628638
Epoch 268
Validation auc = 0.643192
Epoch 269
Loss = 1.4150e-01, PNorm = 35.8818, GNorm = 1.4075, lr_0 = 6.3826e-04
Validation auc = 0.637559
Epoch 270
Validation auc = 0.640845
Epoch 271
Validation auc = 0.651174
Epoch 272
Validation auc = 0.651643
Epoch 273
Validation auc = 0.638028
Epoch 274
Loss = 1.3857e-01, PNorm = 36.0334, GNorm = 1.6939, lr_0 = 6.3280e-04
Validation auc = 0.603286
Epoch 275
Validation auc = 0.635211
Epoch 276
Validation auc = 0.649765
Epoch 277
Validation auc = 0.646948
Epoch 278
Validation auc = 0.635681
Epoch 279
Loss = 2.0659e-01, PNorm = 36.1855, GNorm = 3.4962, lr_0 = 6.2739e-04
Validation auc = 0.611737
Epoch 280
Validation auc = 0.627700
Epoch 281
Validation auc = 0.636620
Epoch 282
Validation auc = 0.637089
Epoch 283
Validation auc = 0.603756
Epoch 284
Loss = 1.5375e-01, PNorm = 36.3513, GNorm = 1.6810, lr_0 = 6.2203e-04
Validation auc = 0.573709
Epoch 285
Validation auc = 0.614085
Epoch 286
Validation auc = 0.653991
Epoch 287
Validation auc = 0.660563
Epoch 288
Validation auc = 0.662441
Epoch 289
Loss = 1.4644e-01, PNorm = 36.5369, GNorm = 1.8676, lr_0 = 6.1671e-04
Validation auc = 0.666197
Epoch 290
Validation auc = 0.648357
Epoch 291
Validation auc = 0.638967
Epoch 292
Validation auc = 0.659624
Epoch 293
Validation auc = 0.657277
Epoch 294
Loss = 2.3471e-01, PNorm = 36.6986, GNorm = 2.0798, lr_0 = 6.1144e-04
Validation auc = 0.659624
Epoch 295
Validation auc = 0.648357
Epoch 296
Validation auc = 0.589202
Epoch 297
Validation auc = 0.610329
Epoch 298
Validation auc = 0.651643
Epoch 299
Loss = 1.1542e-01, PNorm = 36.8732, GNorm = 2.3726, lr_0 = 6.0621e-04
Validation auc = 0.660094
Model 0 best validation auc = 0.702817 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.733293
Ensemble test auc = 0.733293
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.671362
Epoch 1
Validation auc = 0.657746
Epoch 2
Validation auc = 0.674648
Epoch 3
Validation auc = 0.675117
Epoch 4
Loss = 7.6278e-01, PNorm = 25.7417, GNorm = 4.2127, lr_0 = 6.5000e-04
Validation auc = 0.658685
Epoch 5
Validation auc = 0.660563
Epoch 6
Validation auc = 0.653991
Epoch 7
Validation auc = 0.640845
Epoch 8
Validation auc = 0.626291
Epoch 9
Loss = 6.5224e-01, PNorm = 25.8143, GNorm = 3.9560, lr_0 = 9.9743e-04
Validation auc = 0.608920
Epoch 10
Validation auc = 0.570423
Epoch 11
Validation auc = 0.590141
Epoch 12
Validation auc = 0.606103
Epoch 13
Validation auc = 0.596714
Epoch 14
Loss = 4.6856e-01, PNorm = 25.9416, GNorm = 4.7264, lr_0 = 9.8890e-04
Validation auc = 0.603286
Epoch 15
Validation auc = 0.618779
Epoch 16
Validation auc = 0.616432
Epoch 17
Validation auc = 0.619249
Epoch 18
Validation auc = 0.607512
Epoch 19
Loss = 4.6242e-01, PNorm = 26.0938, GNorm = 2.6576, lr_0 = 9.8045e-04
Validation auc = 0.616432
Epoch 20
Validation auc = 0.624883
Epoch 21
Validation auc = 0.633803
Epoch 22
Validation auc = 0.627230
Epoch 23
Validation auc = 0.626761
Epoch 24
Loss = 4.8846e-01, PNorm = 26.2734, GNorm = 2.8389, lr_0 = 9.7207e-04
Validation auc = 0.599531
Epoch 25
Validation auc = 0.606573
Epoch 26
Validation auc = 0.615962
Epoch 27
Validation auc = 0.613146
Epoch 28
Validation auc = 0.591549
Epoch 29
Loss = 4.9247e-01, PNorm = 26.4823, GNorm = 7.0533, lr_0 = 9.6376e-04
Validation auc = 0.611737
Epoch 30
Validation auc = 0.621127
Epoch 31
Validation auc = 0.621596
Epoch 32
Validation auc = 0.601408
Epoch 33
Validation auc = 0.610329
Epoch 34
Loss = 5.2928e-01, PNorm = 26.6637, GNorm = 5.0604, lr_0 = 9.5552e-04
Validation auc = 0.625822
Epoch 35
Validation auc = 0.623474
Epoch 36
Validation auc = 0.620188
Epoch 37
Validation auc = 0.652113
Epoch 38
Validation auc = 0.648826
Epoch 39
Loss = 4.5153e-01, PNorm = 26.8715, GNorm = 2.0472, lr_0 = 9.4735e-04
Validation auc = 0.669484
Epoch 40
Validation auc = 0.658216
Epoch 41
Validation auc = 0.643662
Epoch 42
Validation auc = 0.630986
Epoch 43
Validation auc = 0.561502
Epoch 44
Loss = 4.3585e-01, PNorm = 27.0391, GNorm = 5.0636, lr_0 = 9.3925e-04
Validation auc = 0.507512
Epoch 45
Validation auc = 0.612207
Epoch 46
Validation auc = 0.628169
Epoch 47
Validation auc = 0.641315
Epoch 48
Validation auc = 0.641315
Epoch 49
Loss = 3.8418e-01, PNorm = 27.2231, GNorm = 3.4934, lr_0 = 9.3122e-04
Validation auc = 0.641784
Epoch 50
Validation auc = 0.640376
Epoch 51
Validation auc = 0.635681
Epoch 52
Validation auc = 0.590610
Epoch 53
Validation auc = 0.579812
Epoch 54
Loss = 4.6843e-01, PNorm = 27.3891, GNorm = 2.3471, lr_0 = 9.2326e-04
Validation auc = 0.622535
Epoch 55
Validation auc = 0.625352
Epoch 56
Validation auc = 0.603756
Epoch 57
Validation auc = 0.597653
Epoch 58
Validation auc = 0.639437
Epoch 59
Loss = 3.6775e-01, PNorm = 27.5710, GNorm = 4.5919, lr_0 = 9.1537e-04
Validation auc = 0.636620
Epoch 60
Validation auc = 0.641315
Epoch 61
Validation auc = 0.639437
Epoch 62
Validation auc = 0.633333
Epoch 63
Validation auc = 0.632864
Epoch 64
Loss = 3.7537e-01, PNorm = 27.7469, GNorm = 2.7245, lr_0 = 9.0754e-04
Validation auc = 0.623474
Epoch 65
Validation auc = 0.620188
Epoch 66
Validation auc = 0.620188
Epoch 67
Validation auc = 0.615493
Epoch 68
Validation auc = 0.615493
Epoch 69
Loss = 4.0775e-01, PNorm = 27.9515, GNorm = 2.0643, lr_0 = 8.9978e-04
Validation auc = 0.612676
Epoch 70
Validation auc = 0.627230
Epoch 71
Validation auc = 0.638967
Epoch 72
Validation auc = 0.626761
Epoch 73
Validation auc = 0.624883
Epoch 74
Loss = 2.8212e-01, PNorm = 28.1894, GNorm = 1.9380, lr_0 = 8.9209e-04
Validation auc = 0.639906
Epoch 75
Validation auc = 0.635681
Epoch 76
Validation auc = 0.576995
Epoch 77
Validation auc = 0.637559
Epoch 78
Validation auc = 0.646009
Epoch 79
Loss = 4.1642e-01, PNorm = 28.4491, GNorm = 4.3441, lr_0 = 8.8447e-04
Validation auc = 0.641315
Epoch 80
Validation auc = 0.641784
Epoch 81
Validation auc = 0.637089
Epoch 82
Validation auc = 0.629577
Epoch 83
Validation auc = 0.629108
Epoch 84
Loss = 4.2564e-01, PNorm = 28.6740, GNorm = 2.1488, lr_0 = 8.7691e-04
Validation auc = 0.590141
Epoch 85
Validation auc = 0.594836
Epoch 86
Validation auc = 0.605634
Epoch 87
Validation auc = 0.611268
Epoch 88
Validation auc = 0.603756
Epoch 89
Loss = 3.8844e-01, PNorm = 28.9002, GNorm = 2.5262, lr_0 = 8.6941e-04
Validation auc = 0.564319
Epoch 90
Validation auc = 0.601878
Epoch 91
Validation auc = 0.613146
Epoch 92
Validation auc = 0.624883
Epoch 93
Validation auc = 0.616901
Epoch 94
Loss = 3.6062e-01, PNorm = 29.1333, GNorm = 2.4785, lr_0 = 8.6198e-04
Validation auc = 0.645540
Epoch 95
Validation auc = 0.648826
Epoch 96
Validation auc = 0.658216
Epoch 97
Validation auc = 0.657746
Epoch 98
Validation auc = 0.644601
Epoch 99
Loss = 3.5851e-01, PNorm = 29.3502, GNorm = 2.1468, lr_0 = 8.5461e-04
Validation auc = 0.630986
Epoch 100
Validation auc = 0.626761
Epoch 101
Validation auc = 0.617840
Epoch 102
Validation auc = 0.627700
Epoch 103
Validation auc = 0.631925
Epoch 104
Loss = 2.8951e-01, PNorm = 29.5766, GNorm = 1.9573, lr_0 = 8.4730e-04
Validation auc = 0.640376
Epoch 105
Validation auc = 0.600939
Epoch 106
Validation auc = 0.577465
Epoch 107
Validation auc = 0.623944
Epoch 108
Validation auc = 0.624883
Epoch 109
Loss = 2.3243e-01, PNorm = 29.8328, GNorm = 2.8615, lr_0 = 8.4006e-04
Validation auc = 0.617840
Epoch 110
Validation auc = 0.629577
Epoch 111
Validation auc = 0.624413
Epoch 112
Validation auc = 0.620188
Epoch 113
Validation auc = 0.605634
Epoch 114
Loss = 2.9532e-01, PNorm = 30.0756, GNorm = 1.5500, lr_0 = 8.3288e-04
Validation auc = 0.606573
Epoch 115
Validation auc = 0.592488
Epoch 116
Validation auc = 0.597653
Epoch 117
Validation auc = 0.597183
Epoch 118
Validation auc = 0.563850
Epoch 119
Loss = 2.6757e-01, PNorm = 30.3492, GNorm = 2.1068, lr_0 = 8.2576e-04
Validation auc = 0.585915
Epoch 120
Validation auc = 0.603756
Epoch 121
Validation auc = 0.618310
Epoch 122
Validation auc = 0.630986
Epoch 123
Validation auc = 0.635681
Epoch 124
Loss = 3.3641e-01, PNorm = 30.6150, GNorm = 3.7045, lr_0 = 8.1870e-04
Validation auc = 0.633333
Epoch 125
Validation auc = 0.611268
Epoch 126
Validation auc = 0.590141
Epoch 127
Validation auc = 0.604225
Epoch 128
Validation auc = 0.606103
Epoch 129
Loss = 2.8062e-01, PNorm = 30.8377, GNorm = 2.0977, lr_0 = 8.1170e-04
Validation auc = 0.613146
Epoch 130
Validation auc = 0.623474
Epoch 131
Validation auc = 0.631925
Epoch 132
Validation auc = 0.628638
Epoch 133
Validation auc = 0.619718
Epoch 134
Loss = 3.1505e-01, PNorm = 31.0774, GNorm = 1.2723, lr_0 = 8.0476e-04
Validation auc = 0.601878
Epoch 135
Validation auc = 0.604225
Epoch 136
Validation auc = 0.623474
Epoch 137
Validation auc = 0.644131
Epoch 138
Validation auc = 0.649296
Epoch 139
Loss = 2.7504e-01, PNorm = 31.3661, GNorm = 2.5828, lr_0 = 7.9788e-04
Validation auc = 0.657277
Epoch 140
Validation auc = 0.657277
Epoch 141
Validation auc = 0.634272
Epoch 142
Validation auc = 0.561972
Epoch 143
Validation auc = 0.552582
Epoch 144
Loss = 2.8804e-01, PNorm = 31.6050, GNorm = 2.5458, lr_0 = 7.9106e-04
Validation auc = 0.580282
Epoch 145
Validation auc = 0.615493
Epoch 146
Validation auc = 0.618310
Epoch 147
Validation auc = 0.620188
Epoch 148
Validation auc = 0.640376
Epoch 149
Loss = 3.4332e-01, PNorm = 31.8673, GNorm = 5.5983, lr_0 = 7.8430e-04
Validation auc = 0.640845
Epoch 150
Validation auc = 0.636150
Epoch 151
Validation auc = 0.599061
Epoch 152
Validation auc = 0.567606
Epoch 153
Validation auc = 0.629577
Epoch 154
Loss = 2.6115e-01, PNorm = 32.0800, GNorm = 4.3584, lr_0 = 7.7759e-04
Validation auc = 0.642254
Epoch 155
Validation auc = 0.639437
Epoch 156
Validation auc = 0.615493
Epoch 157
Validation auc = 0.612207
Epoch 158
Validation auc = 0.622535
Epoch 159
Loss = 2.6236e-01, PNorm = 32.2708, GNorm = 1.7902, lr_0 = 7.7095e-04
Validation auc = 0.639906
Epoch 160
Validation auc = 0.626291
Epoch 161
Validation auc = 0.598592
Epoch 162
Validation auc = 0.624413
Epoch 163
Validation auc = 0.646479
Epoch 164
Loss = 3.0222e-01, PNorm = 32.4832, GNorm = 2.0673, lr_0 = 7.6436e-04
Validation auc = 0.659155
Epoch 165
Validation auc = 0.655869
Epoch 166
Validation auc = 0.638028
Epoch 167
Validation auc = 0.595305
Epoch 168
Validation auc = 0.609859
Epoch 169
Loss = 2.0954e-01, PNorm = 32.7014, GNorm = 2.1687, lr_0 = 7.5782e-04
Validation auc = 0.634272
Epoch 170
Validation auc = 0.642254
Epoch 171
Validation auc = 0.637089
Epoch 172
Validation auc = 0.628638
Epoch 173
Validation auc = 0.619249
Epoch 174
Loss = 2.5839e-01, PNorm = 32.9213, GNorm = 2.8600, lr_0 = 7.5134e-04
Validation auc = 0.608451
Epoch 175
Validation auc = 0.599531
Epoch 176
Validation auc = 0.596244
Epoch 177
Validation auc = 0.596714
Epoch 178
Validation auc = 0.611268
Epoch 179
Loss = 2.1927e-01, PNorm = 33.1290, GNorm = 3.0907, lr_0 = 7.4492e-04
Validation auc = 0.624883
Epoch 180
Validation auc = 0.607981
Epoch 181
Validation auc = 0.600000
Epoch 182
Validation auc = 0.622535
Epoch 183
Validation auc = 0.645070
Epoch 184
Loss = 2.4486e-01, PNorm = 33.3426, GNorm = 2.5912, lr_0 = 7.3855e-04
Validation auc = 0.653991
Epoch 185
Validation auc = 0.657277
Epoch 186
Validation auc = 0.655399
Epoch 187
Validation auc = 0.649296
Epoch 188
Validation auc = 0.651174
Epoch 189
Loss = 2.7175e-01, PNorm = 33.5379, GNorm = 5.6975, lr_0 = 7.3224e-04
Validation auc = 0.641315
Epoch 190
Validation auc = 0.602817
Epoch 191
Validation auc = 0.583099
Epoch 192
Validation auc = 0.624413
Epoch 193
Validation auc = 0.639437
Epoch 194
Loss = 2.2754e-01, PNorm = 33.7802, GNorm = 2.5563, lr_0 = 7.2598e-04
Validation auc = 0.634272
Epoch 195
Validation auc = 0.605634
Epoch 196
Validation auc = 0.592488
Epoch 197
Validation auc = 0.606573
Epoch 198
Validation auc = 0.613146
Epoch 199
Loss = 2.5220e-01, PNorm = 33.9799, GNorm = 1.4706, lr_0 = 7.1977e-04
Validation auc = 0.617840
Epoch 200
Validation auc = 0.617840
Epoch 201
Validation auc = 0.604695
Epoch 202
Validation auc = 0.649296
Epoch 203
Validation auc = 0.650235
Epoch 204
Loss = 2.5106e-01, PNorm = 34.1866, GNorm = 2.4301, lr_0 = 7.1362e-04
Validation auc = 0.646009
Epoch 205
Validation auc = 0.625352
Epoch 206
Validation auc = 0.630516
Epoch 207
Validation auc = 0.644601
Epoch 208
Validation auc = 0.614554
Epoch 209
Loss = 2.8077e-01, PNorm = 34.3729, GNorm = 2.4664, lr_0 = 7.0752e-04
Validation auc = 0.580282
Epoch 210
Validation auc = 0.626761
Epoch 211
Validation auc = 0.638498
Epoch 212
Validation auc = 0.635681
Epoch 213
Validation auc = 0.634272
Epoch 214
Loss = 2.1411e-01, PNorm = 34.5760, GNorm = 1.6386, lr_0 = 7.0147e-04
Validation auc = 0.633803
Epoch 215
Validation auc = 0.633803
Epoch 216
Validation auc = 0.616901
Epoch 217
Validation auc = 0.611268
Epoch 218
Validation auc = 0.631925
Epoch 219
Loss = 1.8616e-01, PNorm = 34.7382, GNorm = 2.4363, lr_0 = 6.9548e-04
Validation auc = 0.640845
Epoch 220
Validation auc = 0.630986
Epoch 221
Validation auc = 0.612207
Epoch 222
Validation auc = 0.634742
Epoch 223
Validation auc = 0.640845
Epoch 224
Loss = 1.9312e-01, PNorm = 34.9071, GNorm = 3.8754, lr_0 = 6.8953e-04
Validation auc = 0.624883
Epoch 225
Validation auc = 0.613615
Epoch 226
Validation auc = 0.624413
Epoch 227
Validation auc = 0.629577
Epoch 228
Validation auc = 0.629108
Epoch 229
Loss = 2.3643e-01, PNorm = 35.0651, GNorm = 0.9689, lr_0 = 6.8364e-04
Validation auc = 0.627230
Epoch 230
Validation auc = 0.615962
Epoch 231
Validation auc = 0.624413
Epoch 232
Validation auc = 0.638967
Epoch 233
Validation auc = 0.642723
Epoch 234
Loss = 1.6795e-01, PNorm = 35.2289, GNorm = 1.4478, lr_0 = 6.7779e-04
Validation auc = 0.637089
Epoch 235
Validation auc = 0.619718
Epoch 236
Validation auc = 0.610798
Epoch 237
Validation auc = 0.630047
Epoch 238
Validation auc = 0.654930
Epoch 239
Loss = 2.1214e-01, PNorm = 35.3940, GNorm = 2.9897, lr_0 = 6.7200e-04
Validation auc = 0.644131
Epoch 240
Validation auc = 0.582160
Epoch 241
Validation auc = 0.574648
Epoch 242
Validation auc = 0.597183
Epoch 243
Validation auc = 0.607512
Epoch 244
Loss = 2.3991e-01, PNorm = 35.5821, GNorm = 2.6206, lr_0 = 6.6625e-04
Validation auc = 0.620188
Epoch 245
Validation auc = 0.623005
Epoch 246
Validation auc = 0.638967
Epoch 247
Validation auc = 0.639437
Epoch 248
Validation auc = 0.646479
Epoch 249
Loss = 1.4993e-01, PNorm = 35.7646, GNorm = 2.5890, lr_0 = 6.6056e-04
Validation auc = 0.643662
Epoch 250
Validation auc = 0.639906
Epoch 251
Validation auc = 0.606573
Epoch 252
Validation auc = 0.562441
Epoch 253
Validation auc = 0.591549
Epoch 254
Loss = 1.4627e-01, PNorm = 35.9463, GNorm = 1.6842, lr_0 = 6.5491e-04
Validation auc = 0.636620
Epoch 255
Validation auc = 0.649296
Epoch 256
Validation auc = 0.654460
Epoch 257
Validation auc = 0.653052
Epoch 258
Validation auc = 0.649765
Epoch 259
Loss = 2.8096e-01, PNorm = 36.1125, GNorm = 4.1755, lr_0 = 6.4931e-04
Validation auc = 0.650704
Epoch 260
Validation auc = 0.623474
Epoch 261
Validation auc = 0.580282
Epoch 262
Validation auc = 0.560094
Epoch 263
Validation auc = 0.571362
Epoch 264
Loss = 1.4373e-01, PNorm = 36.2782, GNorm = 1.9761, lr_0 = 6.4376e-04
Validation auc = 0.623005
Epoch 265
Validation auc = 0.653991
Epoch 266
Validation auc = 0.655869
Epoch 267
Validation auc = 0.656808
Epoch 268
Validation auc = 0.644601
Epoch 269
Loss = 1.7504e-01, PNorm = 36.4359, GNorm = 1.4447, lr_0 = 6.3826e-04
Validation auc = 0.628169
Epoch 270
Validation auc = 0.642254
Epoch 271
Validation auc = 0.643192
Epoch 272
Validation auc = 0.638028
Epoch 273
Validation auc = 0.594836
Epoch 274
Loss = 2.0721e-01, PNorm = 36.5660, GNorm = 4.3704, lr_0 = 6.3280e-04
Validation auc = 0.594836
Epoch 275
Validation auc = 0.619718
Epoch 276
Validation auc = 0.635211
Epoch 277
Validation auc = 0.646479
Epoch 278
Validation auc = 0.651643
Epoch 279
Loss = 1.4075e-01, PNorm = 36.7185, GNorm = 2.2674, lr_0 = 6.2739e-04
Validation auc = 0.654460
Epoch 280
Validation auc = 0.643192
Epoch 281
Validation auc = 0.632864
Epoch 282
Validation auc = 0.639906
Epoch 283
Validation auc = 0.638967
Epoch 284
Loss = 1.4518e-01, PNorm = 36.8492, GNorm = 0.9087, lr_0 = 6.2203e-04
Validation auc = 0.626291
Epoch 285
Validation auc = 0.606103
Epoch 286
Validation auc = 0.600000
Epoch 287
Validation auc = 0.613615
Epoch 288
Validation auc = 0.637089
Epoch 289
Loss = 1.7836e-01, PNorm = 37.0025, GNorm = 0.6207, lr_0 = 6.1671e-04
Validation auc = 0.630516
Epoch 290
Validation auc = 0.608920
Epoch 291
Validation auc = 0.613615
Epoch 292
Validation auc = 0.614085
Epoch 293
Validation auc = 0.608920
Epoch 294
Loss = 1.3395e-01, PNorm = 37.1649, GNorm = 1.5594, lr_0 = 6.1144e-04
Validation auc = 0.622066
Epoch 295
Validation auc = 0.638028
Epoch 296
Validation auc = 0.633803
Epoch 297
Validation auc = 0.633803
Epoch 298
Validation auc = 0.626291
Epoch 299
Loss = 1.2318e-01, PNorm = 37.3140, GNorm = 1.3117, lr_0 = 6.0621e-04
Validation auc = 0.615493
Model 0 best validation auc = 0.675117 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.795906
Ensemble test auc = 0.795906
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.669014
Epoch 1
Validation auc = 0.652582
Epoch 2
Validation auc = 0.686854
Epoch 3
Validation auc = 0.685446
Epoch 4
Loss = 7.0776e-01, PNorm = 25.7416, GNorm = 8.7967, lr_0 = 6.5000e-04
Validation auc = 0.656338
Epoch 5
Validation auc = 0.670892
Epoch 6
Validation auc = 0.695775
Epoch 7
Validation auc = 0.691080
Epoch 8
Validation auc = 0.664789
Epoch 9
Loss = 5.9497e-01, PNorm = 25.8175, GNorm = 4.0740, lr_0 = 9.9743e-04
Validation auc = 0.648357
Epoch 10
Validation auc = 0.627700
Epoch 11
Validation auc = 0.623005
Epoch 12
Validation auc = 0.627230
Epoch 13
Validation auc = 0.605164
Epoch 14
Loss = 6.3107e-01, PNorm = 25.9551, GNorm = 12.8110, lr_0 = 9.8890e-04
Validation auc = 0.623474
Epoch 15
Validation auc = 0.618779
Epoch 16
Validation auc = 0.579343
Epoch 17
Validation auc = 0.600939
Epoch 18
Validation auc = 0.620657
Epoch 19
Loss = 5.7392e-01, PNorm = 26.1050, GNorm = 3.9114, lr_0 = 9.8045e-04
Validation auc = 0.625822
Epoch 20
Validation auc = 0.552582
Epoch 21
Validation auc = 0.630516
Epoch 22
Validation auc = 0.638967
Epoch 23
Validation auc = 0.641784
Epoch 24
Loss = 5.3205e-01, PNorm = 26.2775, GNorm = 5.5149, lr_0 = 9.7207e-04
Validation auc = 0.638967
Epoch 25
Validation auc = 0.639906
Epoch 26
Validation auc = 0.641784
Epoch 27
Validation auc = 0.640376
Epoch 28
Validation auc = 0.633333
Epoch 29
Loss = 4.7014e-01, PNorm = 26.4503, GNorm = 5.0777, lr_0 = 9.6376e-04
Validation auc = 0.636620
Epoch 30
Validation auc = 0.596714
Epoch 31
Validation auc = 0.642254
Epoch 32
Validation auc = 0.642254
Epoch 33
Validation auc = 0.644601
Epoch 34
Loss = 4.3634e-01, PNorm = 26.6477, GNorm = 2.6018, lr_0 = 9.5552e-04
Validation auc = 0.651174
Epoch 35
Validation auc = 0.650235
Epoch 36
Validation auc = 0.654930
Epoch 37
Validation auc = 0.646479
Epoch 38
Validation auc = 0.620188
Epoch 39
Loss = 4.5010e-01, PNorm = 26.8180, GNorm = 2.8149, lr_0 = 9.4735e-04
Validation auc = 0.570892
Epoch 40
Validation auc = 0.642723
Epoch 41
Validation auc = 0.641315
Epoch 42
Validation auc = 0.638028
Epoch 43
Validation auc = 0.628638
Epoch 44
Loss = 3.2985e-01, PNorm = 27.0159, GNorm = 1.8839, lr_0 = 9.3925e-04
Validation auc = 0.618310
Epoch 45
Validation auc = 0.605634
Epoch 46
Validation auc = 0.593427
Epoch 47
Validation auc = 0.587793
Epoch 48
Validation auc = 0.561033
Epoch 49
Loss = 4.2108e-01, PNorm = 27.2036, GNorm = 7.6394, lr_0 = 9.3122e-04
Validation auc = 0.593897
Epoch 50
Validation auc = 0.629577
Epoch 51
Validation auc = 0.640845
Epoch 52
Validation auc = 0.646948
Epoch 53
Validation auc = 0.588263
Epoch 54
Loss = 4.6239e-01, PNorm = 27.4090, GNorm = 4.8378, lr_0 = 9.2326e-04
Validation auc = 0.607981
Epoch 55
Validation auc = 0.642723
Epoch 56
Validation auc = 0.651174
Epoch 57
Validation auc = 0.653991
Epoch 58
Validation auc = 0.648826
Epoch 59
Loss = 5.2240e-01, PNorm = 27.6620, GNorm = 2.7246, lr_0 = 9.1537e-04
Validation auc = 0.649296
Epoch 60
Validation auc = 0.642723
Epoch 61
Validation auc = 0.630047
Epoch 62
Validation auc = 0.619718
Epoch 63
Validation auc = 0.593897
Epoch 64
Loss = 3.7292e-01, PNorm = 27.8563, GNorm = 3.2114, lr_0 = 9.0754e-04
Validation auc = 0.568075
Epoch 65
Validation auc = 0.594836
Epoch 66
Validation auc = 0.605164
Epoch 67
Validation auc = 0.630516
Epoch 68
Validation auc = 0.649296
Epoch 69
Loss = 3.9737e-01, PNorm = 28.0961, GNorm = 2.1821, lr_0 = 8.9978e-04
Validation auc = 0.653521
Epoch 70
Validation auc = 0.647418
Epoch 71
Validation auc = 0.628169
Epoch 72
Validation auc = 0.606103
Epoch 73
Validation auc = 0.624883
Epoch 74
Loss = 3.6446e-01, PNorm = 28.3446, GNorm = 2.7861, lr_0 = 8.9209e-04
Validation auc = 0.644131
Epoch 75
Validation auc = 0.646948
Epoch 76
Validation auc = 0.644131
Epoch 77
Validation auc = 0.639906
Epoch 78
Validation auc = 0.629577
Epoch 79
Loss = 4.1271e-01, PNorm = 28.5909, GNorm = 4.6280, lr_0 = 8.8447e-04
Validation auc = 0.621596
Epoch 80
Validation auc = 0.593897
Epoch 81
Validation auc = 0.621596
Epoch 82
Validation auc = 0.653991
Epoch 83
Validation auc = 0.657277
Epoch 84
Loss = 3.1875e-01, PNorm = 28.8212, GNorm = 1.8121, lr_0 = 8.7691e-04
Validation auc = 0.656338
Epoch 85
Validation auc = 0.653521
Epoch 86
Validation auc = 0.652113
Epoch 87
Validation auc = 0.649296
Epoch 88
Validation auc = 0.614554
Epoch 89
Loss = 3.4753e-01, PNorm = 29.0192, GNorm = 4.7462, lr_0 = 8.6941e-04
Validation auc = 0.642254
Epoch 90
Validation auc = 0.637089
Epoch 91
Validation auc = 0.654460
Epoch 92
Validation auc = 0.672300
Epoch 93
Validation auc = 0.670892
Epoch 94
Loss = 2.9456e-01, PNorm = 29.2288, GNorm = 2.2303, lr_0 = 8.6198e-04
Validation auc = 0.663850
Epoch 95
Validation auc = 0.660094
Epoch 96
Validation auc = 0.652582
Epoch 97
Validation auc = 0.656808
Epoch 98
Validation auc = 0.625822
Epoch 99
Loss = 3.6847e-01, PNorm = 29.4163, GNorm = 2.7699, lr_0 = 8.5461e-04
Validation auc = 0.616901
Epoch 100
Validation auc = 0.618779
Epoch 101
Validation auc = 0.640376
Epoch 102
Validation auc = 0.628638
Epoch 103
Validation auc = 0.617840
Epoch 104
Loss = 3.5105e-01, PNorm = 29.6403, GNorm = 4.5864, lr_0 = 8.4730e-04
Validation auc = 0.639906
Epoch 105
Validation auc = 0.638498
Epoch 106
Validation auc = 0.630047
Epoch 107
Validation auc = 0.581690
Epoch 108
Validation auc = 0.601408
Epoch 109
Loss = 2.3784e-01, PNorm = 29.8425, GNorm = 1.2956, lr_0 = 8.4006e-04
Validation auc = 0.607512
Epoch 110
Validation auc = 0.604225
Epoch 111
Validation auc = 0.592488
Epoch 112
Validation auc = 0.596714
Epoch 113
Validation auc = 0.631455
Epoch 114
Loss = 2.8633e-01, PNorm = 30.0652, GNorm = 3.7944, lr_0 = 8.3288e-04
Validation auc = 0.641315
Epoch 115
Validation auc = 0.638498
Epoch 116
Validation auc = 0.628638
Epoch 117
Validation auc = 0.644131
Epoch 118
Validation auc = 0.639437
Epoch 119
Loss = 3.6013e-01, PNorm = 30.2644, GNorm = 2.4899, lr_0 = 8.2576e-04
Validation auc = 0.623474
Epoch 120
Validation auc = 0.509390
Epoch 121
Validation auc = 0.503286
Epoch 122
Validation auc = 0.603756
Epoch 123
Validation auc = 0.644131
Epoch 124
Loss = 2.8275e-01, PNorm = 30.4847, GNorm = 2.6722, lr_0 = 8.1870e-04
Validation auc = 0.641784
Epoch 125
Validation auc = 0.637559
Epoch 126
Validation auc = 0.635211
Epoch 127
Validation auc = 0.627700
Epoch 128
Validation auc = 0.598592
Epoch 129
Loss = 3.0952e-01, PNorm = 30.6691, GNorm = 1.7507, lr_0 = 8.1170e-04
Validation auc = 0.577465
Epoch 130
Validation auc = 0.571362
Epoch 131
Validation auc = 0.607512
Epoch 132
Validation auc = 0.645540
Epoch 133
Validation auc = 0.645070
Epoch 134
Loss = 2.7897e-01, PNorm = 30.9107, GNorm = 1.5454, lr_0 = 8.0476e-04
Validation auc = 0.646009
Epoch 135
Validation auc = 0.638028
Epoch 136
Validation auc = 0.636620
Epoch 137
Validation auc = 0.627230
Epoch 138
Validation auc = 0.620657
Epoch 139
Loss = 2.5780e-01, PNorm = 31.1048, GNorm = 2.2470, lr_0 = 7.9788e-04
Validation auc = 0.592958
Epoch 140
Validation auc = 0.597653
Epoch 141
Validation auc = 0.629108
Epoch 142
Validation auc = 0.629108
Epoch 143
Validation auc = 0.609390
Epoch 144
Loss = 3.3546e-01, PNorm = 31.3152, GNorm = 3.0715, lr_0 = 7.9106e-04
Validation auc = 0.598122
Epoch 145
Validation auc = 0.622066
Epoch 146
Validation auc = 0.595305
Epoch 147
Validation auc = 0.600000
Epoch 148
Validation auc = 0.607512
Epoch 149
Loss = 2.1807e-01, PNorm = 31.5296, GNorm = 1.3620, lr_0 = 7.8430e-04
Validation auc = 0.606573
Epoch 150
Validation auc = 0.602347
Epoch 151
Validation auc = 0.632394
Epoch 152
Validation auc = 0.628638
Epoch 153
Validation auc = 0.621596
Epoch 154
Loss = 3.0951e-01, PNorm = 31.7495, GNorm = 7.2419, lr_0 = 7.7759e-04
Validation auc = 0.632394
Epoch 155
Validation auc = 0.639906
Epoch 156
Validation auc = 0.640376
Epoch 157
Validation auc = 0.629577
Epoch 158
Validation auc = 0.628169
Epoch 159
Loss = 2.0469e-01, PNorm = 31.9595, GNorm = 1.4356, lr_0 = 7.7095e-04
Validation auc = 0.626291
Epoch 160
Validation auc = 0.618310
Epoch 161
Validation auc = 0.611737
Epoch 162
Validation auc = 0.604225
Epoch 163
Validation auc = 0.621127
Epoch 164
Loss = 2.2760e-01, PNorm = 32.1638, GNorm = 1.3200, lr_0 = 7.6436e-04
Validation auc = 0.629577
Epoch 165
Validation auc = 0.634272
Epoch 166
Validation auc = 0.633333
Epoch 167
Validation auc = 0.634742
Epoch 168
Validation auc = 0.626291
Epoch 169
Loss = 2.2773e-01, PNorm = 32.3697, GNorm = 3.9981, lr_0 = 7.5782e-04
Validation auc = 0.632394
Epoch 170
Validation auc = 0.635681
Epoch 171
Validation auc = 0.627230
Epoch 172
Validation auc = 0.611737
Epoch 173
Validation auc = 0.623474
Epoch 174
Loss = 2.4021e-01, PNorm = 32.5748, GNorm = 1.5070, lr_0 = 7.5134e-04
Validation auc = 0.638498
Epoch 175
Validation auc = 0.644131
Epoch 176
Validation auc = 0.642723
Epoch 177
Validation auc = 0.623944
Epoch 178
Validation auc = 0.608451
Epoch 179
Loss = 2.2120e-01, PNorm = 32.7658, GNorm = 1.8574, lr_0 = 7.4492e-04
Validation auc = 0.592488
Epoch 180
Validation auc = 0.597653
Epoch 181
Validation auc = 0.588263
Epoch 182
Validation auc = 0.586385
Epoch 183
Validation auc = 0.606103
Epoch 184
Loss = 2.7785e-01, PNorm = 32.9705, GNorm = 2.4950, lr_0 = 7.3855e-04
Validation auc = 0.617840
Epoch 185
Validation auc = 0.630516
Epoch 186
Validation auc = 0.624883
Epoch 187
Validation auc = 0.603286
Epoch 188
Validation auc = 0.622066
Epoch 189
Loss = 1.7882e-01, PNorm = 33.1697, GNorm = 1.0105, lr_0 = 7.3224e-04
Validation auc = 0.633333
Epoch 190
Validation auc = 0.638498
Epoch 191
Validation auc = 0.619718
Epoch 192
Validation auc = 0.607042
Epoch 193
Validation auc = 0.627230
Epoch 194
Loss = 2.0936e-01, PNorm = 33.3630, GNorm = 1.6822, lr_0 = 7.2598e-04
Validation auc = 0.646009
Epoch 195
Validation auc = 0.645070
Epoch 196
Validation auc = 0.638028
Epoch 197
Validation auc = 0.615962
Epoch 198
Validation auc = 0.597183
Epoch 199
Loss = 2.0256e-01, PNorm = 33.5549, GNorm = 2.9281, lr_0 = 7.1977e-04
Validation auc = 0.621596
Epoch 200
Validation auc = 0.632864
Epoch 201
Validation auc = 0.625822
Epoch 202
Validation auc = 0.617371
Epoch 203
Validation auc = 0.639437
Epoch 204
Loss = 2.4171e-01, PNorm = 33.7596, GNorm = 2.3960, lr_0 = 7.1362e-04
Validation auc = 0.648826
Epoch 205
Validation auc = 0.646009
Epoch 206
Validation auc = 0.642254
Epoch 207
Validation auc = 0.618779
Epoch 208
Validation auc = 0.588732
Epoch 209
Loss = 1.9253e-01, PNorm = 33.9405, GNorm = 1.4802, lr_0 = 7.0752e-04
Validation auc = 0.563850
Epoch 210
Validation auc = 0.614085
Epoch 211
Validation auc = 0.633803
Epoch 212
Validation auc = 0.634742
Epoch 213
Validation auc = 0.622066
Epoch 214
Loss = 2.2906e-01, PNorm = 34.1464, GNorm = 2.3976, lr_0 = 7.0147e-04
Validation auc = 0.623005
Epoch 215
Validation auc = 0.623944
Epoch 216
Validation auc = 0.615023
Epoch 217
Validation auc = 0.608920
Epoch 218
Validation auc = 0.611268
Epoch 219
Loss = 1.6975e-01, PNorm = 34.3233, GNorm = 1.0883, lr_0 = 6.9548e-04
Validation auc = 0.630047
Epoch 220
Validation auc = 0.642254
Epoch 221
Validation auc = 0.634742
Epoch 222
Validation auc = 0.631455
Epoch 223
Validation auc = 0.612676
Epoch 224
Loss = 1.9681e-01, PNorm = 34.4837, GNorm = 1.6546, lr_0 = 6.8953e-04
Validation auc = 0.586385
Epoch 225
Validation auc = 0.617371
Epoch 226
Validation auc = 0.635211
Epoch 227
Validation auc = 0.644131
Epoch 228
Validation auc = 0.646479
Epoch 229
Loss = 2.0677e-01, PNorm = 34.6853, GNorm = 1.3880, lr_0 = 6.8364e-04
Validation auc = 0.651174
Epoch 230
Validation auc = 0.656338
Epoch 231
Validation auc = 0.653991
Epoch 232
Validation auc = 0.652113
Epoch 233
Validation auc = 0.646479
Epoch 234
Loss = 1.9892e-01, PNorm = 34.8428, GNorm = 2.3781, lr_0 = 6.7779e-04
Validation auc = 0.629108
Epoch 235
Validation auc = 0.612676
Epoch 236
Validation auc = 0.622535
Epoch 237
Validation auc = 0.624413
Epoch 238
Validation auc = 0.630047
Epoch 239
Loss = 1.7046e-01, PNorm = 35.0250, GNorm = 2.2905, lr_0 = 6.7200e-04
Validation auc = 0.637559
Epoch 240
Validation auc = 0.638498
Epoch 241
Validation auc = 0.641784
Epoch 242
Validation auc = 0.639437
Epoch 243
Validation auc = 0.639437
Epoch 244
Loss = 1.6381e-01, PNorm = 35.1931, GNorm = 1.2519, lr_0 = 6.6625e-04
Validation auc = 0.627700
Epoch 245
Validation auc = 0.618310
Epoch 246
Validation auc = 0.607981
Epoch 247
Validation auc = 0.598122
Epoch 248
Validation auc = 0.601878
Epoch 249
Loss = 1.8902e-01, PNorm = 35.3515, GNorm = 1.8113, lr_0 = 6.6056e-04
Validation auc = 0.610798
Epoch 250
Validation auc = 0.600939
Epoch 251
Validation auc = 0.611268
Epoch 252
Validation auc = 0.633333
Epoch 253
Validation auc = 0.636620
Epoch 254
Loss = 1.9661e-01, PNorm = 35.5310, GNorm = 1.5025, lr_0 = 6.5491e-04
Validation auc = 0.620188
Epoch 255
Validation auc = 0.621127
Epoch 256
Validation auc = 0.623005
Epoch 257
Validation auc = 0.626291
Epoch 258
Validation auc = 0.629108
Epoch 259
Loss = 1.6856e-01, PNorm = 35.6955, GNorm = 1.5050, lr_0 = 6.4931e-04
Validation auc = 0.638498
Epoch 260
Validation auc = 0.643662
Epoch 261
Validation auc = 0.649296
Epoch 262
Validation auc = 0.626291
Epoch 263
Validation auc = 0.622066
Epoch 264
Loss = 2.0314e-01, PNorm = 35.8543, GNorm = 2.3475, lr_0 = 6.4376e-04
Validation auc = 0.620657
Epoch 265
Validation auc = 0.594366
Epoch 266
Validation auc = 0.607981
Epoch 267
Validation auc = 0.641315
Epoch 268
Validation auc = 0.642254
Epoch 269
Loss = 2.2175e-01, PNorm = 36.0063, GNorm = 1.3190, lr_0 = 6.3826e-04
Validation auc = 0.640845
Epoch 270
Validation auc = 0.636150
Epoch 271
Validation auc = 0.622535
Epoch 272
Validation auc = 0.606573
Epoch 273
Validation auc = 0.583568
Epoch 274
Loss = 1.9248e-01, PNorm = 36.1638, GNorm = 2.1252, lr_0 = 6.3280e-04
Validation auc = 0.592958
Epoch 275
Validation auc = 0.608920
Epoch 276
Validation auc = 0.629577
Epoch 277
Validation auc = 0.643192
Epoch 278
Validation auc = 0.648357
Epoch 279
Loss = 1.2492e-01, PNorm = 36.3823, GNorm = 1.6801, lr_0 = 6.2739e-04
Validation auc = 0.652582
Epoch 280
Validation auc = 0.650235
Epoch 281
Validation auc = 0.647418
Epoch 282
Validation auc = 0.629577
Epoch 283
Validation auc = 0.616901
Epoch 284
Loss = 1.5648e-01, PNorm = 36.5357, GNorm = 3.0375, lr_0 = 6.2203e-04
Validation auc = 0.638028
Epoch 285
Validation auc = 0.642254
Epoch 286
Validation auc = 0.639437
Epoch 287
Validation auc = 0.633803
Epoch 288
Validation auc = 0.608451
Epoch 289
Loss = 1.4939e-01, PNorm = 36.6824, GNorm = 4.0579, lr_0 = 6.1671e-04
Validation auc = 0.602347
Epoch 290
Validation auc = 0.626761
Epoch 291
Validation auc = 0.637089
Epoch 292
Validation auc = 0.639906
Epoch 293
Validation auc = 0.635211
Epoch 294
Loss = 1.2696e-01, PNorm = 36.8220, GNorm = 3.3911, lr_0 = 6.1144e-04
Validation auc = 0.636620
Epoch 295
Validation auc = 0.638967
Epoch 296
Validation auc = 0.642723
Epoch 297
Validation auc = 0.644131
Epoch 298
Validation auc = 0.631455
Epoch 299
Loss = 1.5397e-01, PNorm = 36.9423, GNorm = 2.3624, lr_0 = 6.0621e-04
Validation auc = 0.615023
Model 0 best validation auc = 0.695775 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.780253
Ensemble test auc = 0.780253
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.672300
Epoch 1
Validation auc = 0.662441
Epoch 2
Validation auc = 0.707042
Epoch 3
Validation auc = 0.674648
Epoch 4
Loss = 8.2947e-01, PNorm = 25.7443, GNorm = 5.1604, lr_0 = 6.5000e-04
Validation auc = 0.673239
Epoch 5
Validation auc = 0.682629
Epoch 6
Validation auc = 0.670423
Epoch 7
Validation auc = 0.676056
Epoch 8
Validation auc = 0.651643
Epoch 9
Loss = 7.6049e-01, PNorm = 25.8142, GNorm = 5.1367, lr_0 = 9.9743e-04
Validation auc = 0.634742
Epoch 10
Validation auc = 0.609390
Epoch 11
Validation auc = 0.597183
Epoch 12
Validation auc = 0.584038
Epoch 13
Validation auc = 0.607512
Epoch 14
Loss = 4.7000e-01, PNorm = 25.9547, GNorm = 4.5092, lr_0 = 9.8890e-04
Validation auc = 0.630986
Epoch 15
Validation auc = 0.643662
Epoch 16
Validation auc = 0.648826
Epoch 17
Validation auc = 0.649296
Epoch 18
Validation auc = 0.631925
Epoch 19
Loss = 5.8507e-01, PNorm = 26.1159, GNorm = 3.2069, lr_0 = 9.8045e-04
Validation auc = 0.635211
Epoch 20
Validation auc = 0.618310
Epoch 21
Validation auc = 0.622066
Epoch 22
Validation auc = 0.621596
Epoch 23
Validation auc = 0.619718
Epoch 24
Loss = 4.9154e-01, PNorm = 26.2657, GNorm = 2.6094, lr_0 = 9.7207e-04
Validation auc = 0.608451
Epoch 25
Validation auc = 0.623005
Epoch 26
Validation auc = 0.623944
Epoch 27
Validation auc = 0.612676
Epoch 28
Validation auc = 0.623944
Epoch 29
Loss = 4.9060e-01, PNorm = 26.4532, GNorm = 5.9025, lr_0 = 9.6376e-04
Validation auc = 0.624413
Epoch 30
Validation auc = 0.631455
Epoch 31
Validation auc = 0.630047
Epoch 32
Validation auc = 0.626761
Epoch 33
Validation auc = 0.615962
Epoch 34
Loss = 5.2022e-01, PNorm = 26.6506, GNorm = 5.8242, lr_0 = 9.5552e-04
Validation auc = 0.624413
Epoch 35
Validation auc = 0.630047
Epoch 36
Validation auc = 0.612676
Epoch 37
Validation auc = 0.531925
Epoch 38
Validation auc = 0.609390
Epoch 39
Loss = 5.2668e-01, PNorm = 26.8689, GNorm = 4.8942, lr_0 = 9.4735e-04
Validation auc = 0.621127
Epoch 40
Validation auc = 0.613615
Epoch 41
Validation auc = 0.543662
Epoch 42
Validation auc = 0.611737
Epoch 43
Validation auc = 0.624883
Epoch 44
Loss = 6.7081e-01, PNorm = 27.0804, GNorm = 7.2394, lr_0 = 9.3925e-04
Validation auc = 0.624413
Epoch 45
Validation auc = 0.622066
Epoch 46
Validation auc = 0.555869
Epoch 47
Validation auc = 0.594836
Epoch 48
Validation auc = 0.612207
Epoch 49
Loss = 4.6274e-01, PNorm = 27.2632, GNorm = 5.1397, lr_0 = 9.3122e-04
Validation auc = 0.608920
Epoch 50
Validation auc = 0.595305
Epoch 51
Validation auc = 0.596244
Epoch 52
Validation auc = 0.613615
Epoch 53
Validation auc = 0.609390
Epoch 54
Loss = 4.5513e-01, PNorm = 27.4393, GNorm = 4.3130, lr_0 = 9.2326e-04
Validation auc = 0.590610
Epoch 55
Validation auc = 0.579812
Epoch 56
Validation auc = 0.611268
Epoch 57
Validation auc = 0.620657
Epoch 58
Validation auc = 0.623474
Epoch 59
Loss = 3.4611e-01, PNorm = 27.6381, GNorm = 2.9104, lr_0 = 9.1537e-04
Validation auc = 0.627700
Epoch 60
Validation auc = 0.630986
Epoch 61
Validation auc = 0.639906
Epoch 62
Validation auc = 0.647418
Epoch 63
Validation auc = 0.648826
Epoch 64
Loss = 4.3420e-01, PNorm = 27.8082, GNorm = 2.7764, lr_0 = 9.0754e-04
Validation auc = 0.622535
Epoch 65
Validation auc = 0.591080
Epoch 66
Validation auc = 0.637559
Epoch 67
Validation auc = 0.637559
Epoch 68
Validation auc = 0.636620
Epoch 69
Loss = 3.9358e-01, PNorm = 28.0125, GNorm = 3.7180, lr_0 = 8.9978e-04
Validation auc = 0.614085
Epoch 70
Validation auc = 0.632864
Epoch 71
Validation auc = 0.637089
Epoch 72
Validation auc = 0.610329
Epoch 73
Validation auc = 0.574178
Epoch 74
Loss = 3.6829e-01, PNorm = 28.2027, GNorm = 1.6832, lr_0 = 8.9209e-04
Validation auc = 0.558685
Epoch 75
Validation auc = 0.604225
Epoch 76
Validation auc = 0.626761
Epoch 77
Validation auc = 0.626291
Epoch 78
Validation auc = 0.625352
Epoch 79
Loss = 3.9309e-01, PNorm = 28.4161, GNorm = 5.7005, lr_0 = 8.8447e-04
Validation auc = 0.626291
Epoch 80
Validation auc = 0.632394
Epoch 81
Validation auc = 0.632394
Epoch 82
Validation auc = 0.627230
Epoch 83
Validation auc = 0.621596
Epoch 84
Loss = 3.0690e-01, PNorm = 28.5860, GNorm = 1.5468, lr_0 = 8.7691e-04
Validation auc = 0.629108
Epoch 85
Validation auc = 0.628169
Epoch 86
Validation auc = 0.602347
Epoch 87
Validation auc = 0.637559
Epoch 88
Validation auc = 0.645070
Epoch 89
Loss = 5.5839e-01, PNorm = 28.8150, GNorm = 6.6998, lr_0 = 8.6941e-04
Validation auc = 0.646009
Epoch 90
Validation auc = 0.631455
Epoch 91
Validation auc = 0.576995
Epoch 92
Validation auc = 0.630047
Epoch 93
Validation auc = 0.648357
Epoch 94
Loss = 3.6044e-01, PNorm = 29.0319, GNorm = 2.1548, lr_0 = 8.6198e-04
Validation auc = 0.647418
Epoch 95
Validation auc = 0.631925
Epoch 96
Validation auc = 0.641784
Epoch 97
Validation auc = 0.623944
Epoch 98
Validation auc = 0.557746
Epoch 99
Loss = 3.1328e-01, PNorm = 29.2410, GNorm = 2.0733, lr_0 = 8.5461e-04
Validation auc = 0.580751
Epoch 100
Validation auc = 0.635211
Epoch 101
Validation auc = 0.635211
Epoch 102
Validation auc = 0.637559
Epoch 103
Validation auc = 0.628638
Epoch 104
Loss = 3.6116e-01, PNorm = 29.4701, GNorm = 4.9489, lr_0 = 8.4730e-04
Validation auc = 0.618779
Epoch 105
Validation auc = 0.625352
Epoch 106
Validation auc = 0.615493
Epoch 107
Validation auc = 0.572770
Epoch 108
Validation auc = 0.525352
Epoch 109
Loss = 3.2538e-01, PNorm = 29.6890, GNorm = 1.9422, lr_0 = 8.4006e-04
Validation auc = 0.600000
Epoch 110
Validation auc = 0.630986
Epoch 111
Validation auc = 0.632394
Epoch 112
Validation auc = 0.636620
Epoch 113
Validation auc = 0.630516
Epoch 114
Loss = 2.7710e-01, PNorm = 29.9033, GNorm = 2.5845, lr_0 = 8.3288e-04
Validation auc = 0.622066
Epoch 115
Validation auc = 0.606573
Epoch 116
Validation auc = 0.598122
Epoch 117
Validation auc = 0.590610
Epoch 118
Validation auc = 0.575117
Epoch 119
Loss = 3.5442e-01, PNorm = 30.1157, GNorm = 10.5518, lr_0 = 8.2576e-04
Validation auc = 0.621596
Epoch 120
Validation auc = 0.628638
Epoch 121
Validation auc = 0.624413
Epoch 122
Validation auc = 0.589671
Epoch 123
Validation auc = 0.541315
Epoch 124
Loss = 2.8986e-01, PNorm = 30.3389, GNorm = 1.5158, lr_0 = 8.1870e-04
Validation auc = 0.600000
Epoch 125
Validation auc = 0.613615
Epoch 126
Validation auc = 0.615962
Epoch 127
Validation auc = 0.595775
Epoch 128
Validation auc = 0.618779
Epoch 129
Loss = 3.7689e-01, PNorm = 30.5678, GNorm = 3.3420, lr_0 = 8.1170e-04
Validation auc = 0.624413
Epoch 130
Validation auc = 0.620188
Epoch 131
Validation auc = 0.630516
Epoch 132
Validation auc = 0.643662
Epoch 133
Validation auc = 0.646948
Epoch 134
Loss = 2.5568e-01, PNorm = 30.8090, GNorm = 1.8691, lr_0 = 8.0476e-04
Validation auc = 0.647887
Epoch 135
Validation auc = 0.653052
Epoch 136
Validation auc = 0.648357
Epoch 137
Validation auc = 0.650704
Epoch 138
Validation auc = 0.636150
Epoch 139
Loss = 2.2764e-01, PNorm = 31.0113, GNorm = 3.4502, lr_0 = 7.9788e-04
Validation auc = 0.621596
Epoch 140
Validation auc = 0.633333
Epoch 141
Validation auc = 0.633803
Epoch 142
Validation auc = 0.638967
Epoch 143
Validation auc = 0.647418
Epoch 144
Loss = 3.3701e-01, PNorm = 31.2465, GNorm = 2.7021, lr_0 = 7.9106e-04
Validation auc = 0.644601
Epoch 145
Validation auc = 0.630986
Epoch 146
Validation auc = 0.620188
Epoch 147
Validation auc = 0.631455
Epoch 148
Validation auc = 0.624883
Epoch 149
Loss = 2.5603e-01, PNorm = 31.4513, GNorm = 2.6800, lr_0 = 7.8430e-04
Validation auc = 0.592019
Epoch 150
Validation auc = 0.569014
Epoch 151
Validation auc = 0.616901
Epoch 152
Validation auc = 0.626761
Epoch 153
Validation auc = 0.633333
Epoch 154
Loss = 2.5935e-01, PNorm = 31.6753, GNorm = 2.1478, lr_0 = 7.7759e-04
Validation auc = 0.626761
Epoch 155
Validation auc = 0.638028
Epoch 156
Validation auc = 0.646948
Epoch 157
Validation auc = 0.653052
Epoch 158
Validation auc = 0.650704
Epoch 159
Loss = 2.0049e-01, PNorm = 31.8885, GNorm = 1.0879, lr_0 = 7.7095e-04
Validation auc = 0.642723
Epoch 160
Validation auc = 0.635211
Epoch 161
Validation auc = 0.623944
Epoch 162
Validation auc = 0.617840
Epoch 163
Validation auc = 0.637559
Epoch 164
Loss = 2.1209e-01, PNorm = 32.1143, GNorm = 2.0066, lr_0 = 7.6436e-04
Validation auc = 0.646479
Epoch 165
Validation auc = 0.645070
Epoch 166
Validation auc = 0.635211
Epoch 167
Validation auc = 0.640845
Epoch 168
Validation auc = 0.634742
Epoch 169
Loss = 2.5592e-01, PNorm = 32.3117, GNorm = 1.8912, lr_0 = 7.5782e-04
Validation auc = 0.622535
Epoch 170
Validation auc = 0.631925
Epoch 171
Validation auc = 0.647887
Epoch 172
Validation auc = 0.661033
Epoch 173
Validation auc = 0.646479
Epoch 174
Loss = 2.6316e-01, PNorm = 32.4811, GNorm = 1.6018, lr_0 = 7.5134e-04
Validation auc = 0.560094
Epoch 175
Validation auc = 0.576526
Epoch 176
Validation auc = 0.630516
Epoch 177
Validation auc = 0.647887
Epoch 178
Validation auc = 0.643662
Epoch 179
Loss = 2.3743e-01, PNorm = 32.6932, GNorm = 2.1779, lr_0 = 7.4492e-04
Validation auc = 0.642723
Epoch 180
Validation auc = 0.643192
Epoch 181
Validation auc = 0.643192
Epoch 182
Validation auc = 0.623474
Epoch 183
Validation auc = 0.610798
Epoch 184
Loss = 2.9305e-01, PNorm = 32.8755, GNorm = 3.6007, lr_0 = 7.3855e-04
Validation auc = 0.618779
Epoch 185
Validation auc = 0.629577
Epoch 186
Validation auc = 0.616901
Epoch 187
Validation auc = 0.604225
Epoch 188
Validation auc = 0.622066
Epoch 189
Loss = 1.8368e-01, PNorm = 33.0732, GNorm = 1.3565, lr_0 = 7.3224e-04
Validation auc = 0.629577
Epoch 190
Validation auc = 0.635211
Epoch 191
Validation auc = 0.634272
Epoch 192
Validation auc = 0.635681
Epoch 193
Validation auc = 0.633803
Epoch 194
Loss = 2.2380e-01, PNorm = 33.2605, GNorm = 3.2715, lr_0 = 7.2598e-04
Validation auc = 0.628169
Epoch 195
Validation auc = 0.638028
Epoch 196
Validation auc = 0.640845
Epoch 197
Validation auc = 0.636620
Epoch 198
Validation auc = 0.627700
Epoch 199
Loss = 2.3468e-01, PNorm = 33.4210, GNorm = 2.2729, lr_0 = 7.1977e-04
Validation auc = 0.631925
Epoch 200
Validation auc = 0.642723
Epoch 201
Validation auc = 0.649296
Epoch 202
Validation auc = 0.614554
Epoch 203
Validation auc = 0.526761
Epoch 204
Loss = 3.0639e-01, PNorm = 33.5881, GNorm = 6.2243, lr_0 = 7.1362e-04
Validation auc = 0.541315
Epoch 205
Validation auc = 0.623474
Epoch 206
Validation auc = 0.636620
Epoch 207
Validation auc = 0.635211
Epoch 208
Validation auc = 0.625822
Epoch 209
Loss = 2.1492e-01, PNorm = 33.8044, GNorm = 3.6714, lr_0 = 7.0752e-04
Validation auc = 0.637089
Epoch 210
Validation auc = 0.642254
Epoch 211
Validation auc = 0.638498
Epoch 212
Validation auc = 0.628638
Epoch 213
Validation auc = 0.556808
Epoch 214
Loss = 2.7212e-01, PNorm = 33.9650, GNorm = 4.0186, lr_0 = 7.0147e-04
Validation auc = 0.556338
Epoch 215
Validation auc = 0.617840
Epoch 216
Validation auc = 0.628638
Epoch 217
Validation auc = 0.629577
Epoch 218
Validation auc = 0.636150
Epoch 219
Loss = 1.7021e-01, PNorm = 34.2133, GNorm = 1.3773, lr_0 = 6.9548e-04
Validation auc = 0.644601
Epoch 220
Validation auc = 0.655869
Epoch 221
Validation auc = 0.655399
Epoch 222
Validation auc = 0.655399
Epoch 223
Validation auc = 0.647418
Epoch 224
Loss = 1.8540e-01, PNorm = 34.4284, GNorm = 1.4306, lr_0 = 6.8953e-04
Validation auc = 0.627700
Epoch 225
Validation auc = 0.625352
Epoch 226
Validation auc = 0.634742
Epoch 227
Validation auc = 0.632864
Epoch 228
Validation auc = 0.612207
Epoch 229
Loss = 2.3173e-01, PNorm = 34.6216, GNorm = 4.5394, lr_0 = 6.8364e-04
Validation auc = 0.607042
Epoch 230
Validation auc = 0.631455
Epoch 231
Validation auc = 0.642254
Epoch 232
Validation auc = 0.630986
Epoch 233
Validation auc = 0.576995
Epoch 234
Loss = 1.9187e-01, PNorm = 34.7931, GNorm = 2.1029, lr_0 = 6.7779e-04
Validation auc = 0.530986
Epoch 235
Validation auc = 0.562911
Epoch 236
Validation auc = 0.624413
Epoch 237
Validation auc = 0.639906
Epoch 238
Validation auc = 0.628638
Epoch 239
Loss = 2.0871e-01, PNorm = 35.0032, GNorm = 2.0754, lr_0 = 6.7200e-04
Validation auc = 0.618310
Epoch 240
Validation auc = 0.631455
Epoch 241
Validation auc = 0.631455
Epoch 242
Validation auc = 0.619718
Epoch 243
Validation auc = 0.579343
Epoch 244
Loss = 1.5063e-01, PNorm = 35.1803, GNorm = 1.6195, lr_0 = 6.6625e-04
Validation auc = 0.549296
Epoch 245
Validation auc = 0.585915
Epoch 246
Validation auc = 0.638028
Epoch 247
Validation auc = 0.644131
Epoch 248
Validation auc = 0.646009
Epoch 249
Loss = 2.1865e-01, PNorm = 35.3720, GNorm = 2.6544, lr_0 = 6.6056e-04
Validation auc = 0.620188
Epoch 250
Validation auc = 0.609390
Epoch 251
Validation auc = 0.646009
Epoch 252
Validation auc = 0.660563
Epoch 253
Validation auc = 0.669484
Epoch 254
Loss = 1.6385e-01, PNorm = 35.5738, GNorm = 1.3290, lr_0 = 6.5491e-04
Validation auc = 0.668075
Epoch 255
Validation auc = 0.667136
Epoch 256
Validation auc = 0.661033
Epoch 257
Validation auc = 0.649765
Epoch 258
Validation auc = 0.618310
Epoch 259
Loss = 1.7521e-01, PNorm = 35.7482, GNorm = 1.0610, lr_0 = 6.4931e-04
Validation auc = 0.631925
Epoch 260
Validation auc = 0.639437
Epoch 261
Validation auc = 0.649296
Epoch 262
Validation auc = 0.645540
Epoch 263
Validation auc = 0.628638
Epoch 264
Loss = 2.7039e-01, PNorm = 35.9172, GNorm = 2.9087, lr_0 = 6.4376e-04
Validation auc = 0.639437
Epoch 265
Validation auc = 0.635211
Epoch 266
Validation auc = 0.628169
Epoch 267
Validation auc = 0.598122
Epoch 268
Validation auc = 0.582629
Epoch 269
Loss = 2.0847e-01, PNorm = 36.0485, GNorm = 3.3170, lr_0 = 6.3826e-04
Validation auc = 0.584507
Epoch 270
Validation auc = 0.590610
Epoch 271
Validation auc = 0.570423
Epoch 272
Validation auc = 0.570423
Epoch 273
Validation auc = 0.620657
Epoch 274
Loss = 1.7748e-01, PNorm = 36.2427, GNorm = 2.3964, lr_0 = 6.3280e-04
Validation auc = 0.639906
Epoch 275
Validation auc = 0.643192
Epoch 276
Validation auc = 0.629108
Epoch 277
Validation auc = 0.606573
Epoch 278
Validation auc = 0.603286
Epoch 279
Loss = 1.2045e-01, PNorm = 36.3996, GNorm = 1.4668, lr_0 = 6.2739e-04
Validation auc = 0.592958
Epoch 280
Validation auc = 0.603286
Epoch 281
Validation auc = 0.597183
Epoch 282
Validation auc = 0.599531
Epoch 283
Validation auc = 0.630986
Epoch 284
Loss = 1.9967e-01, PNorm = 36.5694, GNorm = 1.3951, lr_0 = 6.2203e-04
Validation auc = 0.642254
Epoch 285
Validation auc = 0.633803
Epoch 286
Validation auc = 0.615493
Epoch 287
Validation auc = 0.619718
Epoch 288
Validation auc = 0.624883
Epoch 289
Loss = 2.2023e-01, PNorm = 36.7213, GNorm = 1.6603, lr_0 = 6.1671e-04
Validation auc = 0.607042
Epoch 290
Validation auc = 0.609859
Epoch 291
Validation auc = 0.632394
Epoch 292
Validation auc = 0.639906
Epoch 293
Validation auc = 0.649296
Epoch 294
Loss = 1.6272e-01, PNorm = 36.8606, GNorm = 1.6675, lr_0 = 6.1144e-04
Validation auc = 0.634742
Epoch 295
Validation auc = 0.622066
Epoch 296
Validation auc = 0.605634
Epoch 297
Validation auc = 0.649296
Epoch 298
Validation auc = 0.654460
Epoch 299
Loss = 1.5023e-01, PNorm = 37.0112, GNorm = 1.3202, lr_0 = 6.0621e-04
Validation auc = 0.647887
Model 0 best validation auc = 0.707042 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.777845
Ensemble test auc = 0.777845
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.671831
Epoch 1
Validation auc = 0.668545
Epoch 2
Validation auc = 0.698122
Epoch 3
Validation auc = 0.691549
Epoch 4
Loss = 9.3960e-01, PNorm = 25.7465, GNorm = 12.3924, lr_0 = 6.5000e-04
Validation auc = 0.685915
Epoch 5
Validation auc = 0.692958
Epoch 6
Validation auc = 0.665258
Epoch 7
Validation auc = 0.655869
Epoch 8
Validation auc = 0.576995
Epoch 9
Loss = 7.1895e-01, PNorm = 25.8137, GNorm = 4.2064, lr_0 = 9.9743e-04
Validation auc = 0.606103
Epoch 10
Validation auc = 0.589671
Epoch 11
Validation auc = 0.597653
Epoch 12
Validation auc = 0.602347
Epoch 13
Validation auc = 0.612207
Epoch 14
Loss = 6.9124e-01, PNorm = 25.9420, GNorm = 4.8492, lr_0 = 9.8890e-04
Validation auc = 0.615962
Epoch 15
Validation auc = 0.596244
Epoch 16
Validation auc = 0.613615
Epoch 17
Validation auc = 0.629108
Epoch 18
Validation auc = 0.641784
Epoch 19
Loss = 5.7796e-01, PNorm = 26.0857, GNorm = 4.8861, lr_0 = 9.8045e-04
Validation auc = 0.632394
Epoch 20
Validation auc = 0.632394
Epoch 21
Validation auc = 0.628169
Epoch 22
Validation auc = 0.612676
Epoch 23
Validation auc = 0.630986
Epoch 24
Loss = 4.4232e-01, PNorm = 26.2335, GNorm = 2.9272, lr_0 = 9.7207e-04
Validation auc = 0.645540
Epoch 25
Validation auc = 0.649296
Epoch 26
Validation auc = 0.655399
Epoch 27
Validation auc = 0.643662
Epoch 28
Validation auc = 0.631455
Epoch 29
Loss = 5.1856e-01, PNorm = 26.3864, GNorm = 4.0311, lr_0 = 9.6376e-04
Validation auc = 0.620188
Epoch 30
Validation auc = 0.601878
Epoch 31
Validation auc = 0.625352
Epoch 32
Validation auc = 0.624413
Epoch 33
Validation auc = 0.625352
Epoch 34
Loss = 5.1487e-01, PNorm = 26.5475, GNorm = 8.6503, lr_0 = 9.5552e-04
Validation auc = 0.622535
Epoch 35
Validation auc = 0.621127
Epoch 36
Validation auc = 0.622066
Epoch 37
Validation auc = 0.631455
Epoch 38
Validation auc = 0.635681
Epoch 39
Loss = 4.1123e-01, PNorm = 26.7186, GNorm = 3.6344, lr_0 = 9.4735e-04
Validation auc = 0.628638
Epoch 40
Validation auc = 0.632864
Epoch 41
Validation auc = 0.652582
Epoch 42
Validation auc = 0.644601
Epoch 43
Validation auc = 0.635681
Epoch 44
Loss = 4.4699e-01, PNorm = 26.8881, GNorm = 6.4092, lr_0 = 9.3925e-04
Validation auc = 0.638967
Epoch 45
Validation auc = 0.615493
Epoch 46
Validation auc = 0.647887
Epoch 47
Validation auc = 0.641784
Epoch 48
Validation auc = 0.644601
Epoch 49
Loss = 4.2256e-01, PNorm = 27.0852, GNorm = 2.8628, lr_0 = 9.3122e-04
Validation auc = 0.642723
Epoch 50
Validation auc = 0.641784
Epoch 51
Validation auc = 0.633333
Epoch 52
Validation auc = 0.632864
Epoch 53
Validation auc = 0.594366
Epoch 54
Loss = 4.0124e-01, PNorm = 27.2791, GNorm = 4.3244, lr_0 = 9.2326e-04
Validation auc = 0.577934
Epoch 55
Validation auc = 0.619249
Epoch 56
Validation auc = 0.608451
Epoch 57
Validation auc = 0.597653
Epoch 58
Validation auc = 0.609390
Epoch 59
Loss = 3.8592e-01, PNorm = 27.4858, GNorm = 2.5229, lr_0 = 9.1537e-04
Validation auc = 0.604225
Epoch 60
Validation auc = 0.602817
Epoch 61
Validation auc = 0.624883
Epoch 62
Validation auc = 0.630986
Epoch 63
Validation auc = 0.626761
Epoch 64
Loss = 4.4814e-01, PNorm = 27.6934, GNorm = 2.8780, lr_0 = 9.0754e-04
Validation auc = 0.628169
Epoch 65
Validation auc = 0.633803
Epoch 66
Validation auc = 0.635211
Epoch 67
Validation auc = 0.615493
Epoch 68
Validation auc = 0.627230
Epoch 69
Loss = 3.5641e-01, PNorm = 27.8734, GNorm = 4.5420, lr_0 = 8.9978e-04
Validation auc = 0.633803
Epoch 70
Validation auc = 0.633803
Epoch 71
Validation auc = 0.600939
Epoch 72
Validation auc = 0.599061
Epoch 73
Validation auc = 0.602817
Epoch 74
Loss = 3.6147e-01, PNorm = 28.0559, GNorm = 2.1340, lr_0 = 8.9209e-04
Validation auc = 0.602817
Epoch 75
Validation auc = 0.609859
Epoch 76
Validation auc = 0.640845
Epoch 77
Validation auc = 0.639906
Epoch 78
Validation auc = 0.635681
Epoch 79
Loss = 2.6769e-01, PNorm = 28.2845, GNorm = 1.2186, lr_0 = 8.8447e-04
Validation auc = 0.640376
Epoch 80
Validation auc = 0.638028
Epoch 81
Validation auc = 0.630047
Epoch 82
Validation auc = 0.620188
Epoch 83
Validation auc = 0.514554
Epoch 84
Loss = 4.3891e-01, PNorm = 28.4778, GNorm = 5.8304, lr_0 = 8.7691e-04
Validation auc = 0.542723
Epoch 85
Validation auc = 0.596714
Epoch 86
Validation auc = 0.598592
Epoch 87
Validation auc = 0.589202
Epoch 88
Validation auc = 0.623005
Epoch 89
Loss = 3.7429e-01, PNorm = 28.7539, GNorm = 1.1444, lr_0 = 8.6941e-04
Validation auc = 0.626291
Epoch 90
Validation auc = 0.618779
Epoch 91
Validation auc = 0.615023
Epoch 92
Validation auc = 0.616901
Epoch 93
Validation auc = 0.616901
Epoch 94
Loss = 3.2381e-01, PNorm = 28.9898, GNorm = 1.9455, lr_0 = 8.6198e-04
Validation auc = 0.605634
Epoch 95
Validation auc = 0.621596
Epoch 96
Validation auc = 0.631925
Epoch 97
Validation auc = 0.639906
Epoch 98
Validation auc = 0.618779
Epoch 99
Loss = 3.0417e-01, PNorm = 29.2413, GNorm = 4.5723, lr_0 = 8.5461e-04
Validation auc = 0.623005
Epoch 100
Validation auc = 0.611268
Epoch 101
Validation auc = 0.541784
Epoch 102
Validation auc = 0.554460
Epoch 103
Validation auc = 0.610798
Epoch 104
Loss = 3.3888e-01, PNorm = 29.4940, GNorm = 3.3567, lr_0 = 8.4730e-04
Validation auc = 0.628169
Epoch 105
Validation auc = 0.627700
Epoch 106
Validation auc = 0.619718
Epoch 107
Validation auc = 0.634272
Epoch 108
Validation auc = 0.636150
Epoch 109
Loss = 2.5533e-01, PNorm = 29.7239, GNorm = 1.0539, lr_0 = 8.4006e-04
Validation auc = 0.630047
Epoch 110
Validation auc = 0.628169
Epoch 111
Validation auc = 0.634272
Epoch 112
Validation auc = 0.633803
Epoch 113
Validation auc = 0.623474
Epoch 114
Loss = 2.6514e-01, PNorm = 29.9191, GNorm = 2.9486, lr_0 = 8.3288e-04
Validation auc = 0.640845
Epoch 115
Validation auc = 0.650235
Epoch 116
Validation auc = 0.648826
Epoch 117
Validation auc = 0.649296
Epoch 118
Validation auc = 0.643662
Epoch 119
Loss = 2.6405e-01, PNorm = 30.1531, GNorm = 2.7547, lr_0 = 8.2576e-04
Validation auc = 0.631455
Epoch 120
Validation auc = 0.621127
Epoch 121
Validation auc = 0.616432
Epoch 122
Validation auc = 0.612676
Epoch 123
Validation auc = 0.598122
Epoch 124
Loss = 2.9173e-01, PNorm = 30.3766, GNorm = 1.9206, lr_0 = 8.1870e-04
Validation auc = 0.612676
Epoch 125
Validation auc = 0.622535
Epoch 126
Validation auc = 0.629108
Epoch 127
Validation auc = 0.631455
Epoch 128
Validation auc = 0.661502
Epoch 129
Loss = 3.3177e-01, PNorm = 30.5875, GNorm = 3.1713, lr_0 = 8.1170e-04
Validation auc = 0.651174
Epoch 130
Validation auc = 0.615023
Epoch 131
Validation auc = 0.633333
Epoch 132
Validation auc = 0.606573
Epoch 133
Validation auc = 0.566667
Epoch 134
Loss = 2.2698e-01, PNorm = 30.8022, GNorm = 3.1126, lr_0 = 8.0476e-04
Validation auc = 0.614085
Epoch 135
Validation auc = 0.635211
Epoch 136
Validation auc = 0.631455
Epoch 137
Validation auc = 0.633333
Epoch 138
Validation auc = 0.647418
Epoch 139
Loss = 4.3749e-01, PNorm = 31.0134, GNorm = 6.1961, lr_0 = 7.9788e-04
Validation auc = 0.646009
Epoch 140
Validation auc = 0.650704
Epoch 141
Validation auc = 0.628638
Epoch 142
Validation auc = 0.623944
Epoch 143
Validation auc = 0.635211
Epoch 144
Loss = 2.7189e-01, PNorm = 31.2149, GNorm = 3.9353, lr_0 = 7.9106e-04
Validation auc = 0.609390
Epoch 145
Validation auc = 0.612676
Epoch 146
Validation auc = 0.645070
Epoch 147
Validation auc = 0.642254
Epoch 148
Validation auc = 0.641784
Epoch 149
Loss = 2.2327e-01, PNorm = 31.4462, GNorm = 2.2393, lr_0 = 7.8430e-04
Validation auc = 0.630516
Epoch 150
Validation auc = 0.611268
Epoch 151
Validation auc = 0.605634
Epoch 152
Validation auc = 0.618310
Epoch 153
Validation auc = 0.611268
Epoch 154
Loss = 3.9738e-01, PNorm = 31.6775, GNorm = 11.1113, lr_0 = 7.7759e-04
Validation auc = 0.644601
Epoch 155
Validation auc = 0.645540
Epoch 156
Validation auc = 0.642254
Epoch 157
Validation auc = 0.576056
Epoch 158
Validation auc = 0.578873
Epoch 159
Loss = 2.9904e-01, PNorm = 31.9131, GNorm = 2.0304, lr_0 = 7.7095e-04
Validation auc = 0.633803
Epoch 160
Validation auc = 0.641784
Epoch 161
Validation auc = 0.636620
Epoch 162
Validation auc = 0.602347
Epoch 163
Validation auc = 0.569484
Epoch 164
Loss = 3.0896e-01, PNorm = 32.1536, GNorm = 4.1529, lr_0 = 7.6436e-04
Validation auc = 0.629577
Epoch 165
Validation auc = 0.630047
Epoch 166
Validation auc = 0.614554
Epoch 167
Validation auc = 0.560094
Epoch 168
Validation auc = 0.593427
Epoch 169
Loss = 2.2382e-01, PNorm = 32.3746, GNorm = 1.4918, lr_0 = 7.5782e-04
Validation auc = 0.632864
Epoch 170
Validation auc = 0.646479
Epoch 171
Validation auc = 0.630516
Epoch 172
Validation auc = 0.587324
Epoch 173
Validation auc = 0.577934
Epoch 174
Loss = 2.7570e-01, PNorm = 32.5858, GNorm = 2.7446, lr_0 = 7.5134e-04
Validation auc = 0.623474
Epoch 175
Validation auc = 0.641784
Epoch 176
Validation auc = 0.652113
Epoch 177
Validation auc = 0.654930
Epoch 178
Validation auc = 0.656338
Epoch 179
Loss = 2.1662e-01, PNorm = 32.8040, GNorm = 2.7153, lr_0 = 7.4492e-04
Validation auc = 0.643662
Epoch 180
Validation auc = 0.626291
Epoch 181
Validation auc = 0.615493
Epoch 182
Validation auc = 0.612207
Epoch 183
Validation auc = 0.621127
Epoch 184
Loss = 1.9855e-01, PNorm = 33.0150, GNorm = 1.8921, lr_0 = 7.3855e-04
Validation auc = 0.651643
Epoch 185
Validation auc = 0.660563
Epoch 186
Validation auc = 0.661502
Epoch 187
Validation auc = 0.657277
Epoch 188
Validation auc = 0.655399
Epoch 189
Loss = 1.9282e-01, PNorm = 33.2135, GNorm = 2.8364, lr_0 = 7.3224e-04
Validation auc = 0.653521
Epoch 190
Validation auc = 0.648357
Epoch 191
Validation auc = 0.648826
Epoch 192
Validation auc = 0.638967
Epoch 193
Validation auc = 0.612207
Epoch 194
Loss = 2.1541e-01, PNorm = 33.3730, GNorm = 3.0394, lr_0 = 7.2598e-04
Validation auc = 0.609859
Epoch 195
Validation auc = 0.601878
Epoch 196
Validation auc = 0.600000
Epoch 197
Validation auc = 0.612676
Epoch 198
Validation auc = 0.632394
Epoch 199
Loss = 2.4081e-01, PNorm = 33.5520, GNorm = 1.6992, lr_0 = 7.1977e-04
Validation auc = 0.638967
Epoch 200
Validation auc = 0.658685
Epoch 201
Validation auc = 0.653521
Epoch 202
Validation auc = 0.653521
Epoch 203
Validation auc = 0.652582
Epoch 204
Loss = 1.5206e-01, PNorm = 33.7208, GNorm = 2.7113, lr_0 = 7.1362e-04
Validation auc = 0.649296
Epoch 205
Validation auc = 0.645540
Epoch 206
Validation auc = 0.630986
Epoch 207
Validation auc = 0.613146
Epoch 208
Validation auc = 0.626761
Epoch 209
Loss = 1.8688e-01, PNorm = 33.8904, GNorm = 3.1761, lr_0 = 7.0752e-04
Validation auc = 0.630986
Epoch 210
Validation auc = 0.630516
Epoch 211
Validation auc = 0.630516
Epoch 212
Validation auc = 0.597653
Epoch 213
Validation auc = 0.623944
Epoch 214
Loss = 1.8475e-01, PNorm = 34.0526, GNorm = 0.8653, lr_0 = 7.0147e-04
Validation auc = 0.638028
Epoch 215
Validation auc = 0.638967
Epoch 216
Validation auc = 0.614085
Epoch 217
Validation auc = 0.572770
Epoch 218
Validation auc = 0.543662
Epoch 219
Loss = 2.4615e-01, PNorm = 34.2187, GNorm = 1.6044, lr_0 = 6.9548e-04
Validation auc = 0.615493
Epoch 220
Validation auc = 0.636150
Epoch 221
Validation auc = 0.624883
Epoch 222
Validation auc = 0.597653
Epoch 223
Validation auc = 0.617840
Epoch 224
Loss = 2.2024e-01, PNorm = 34.4151, GNorm = 2.7078, lr_0 = 6.8953e-04
Validation auc = 0.636620
Epoch 225
Validation auc = 0.637559
Epoch 226
Validation auc = 0.633803
Epoch 227
Validation auc = 0.625822
Epoch 228
Validation auc = 0.620188
Epoch 229
Loss = 1.6804e-01, PNorm = 34.5783, GNorm = 1.6261, lr_0 = 6.8364e-04
Validation auc = 0.622066
Epoch 230
Validation auc = 0.617840
Epoch 231
Validation auc = 0.586854
Epoch 232
Validation auc = 0.575117
Epoch 233
Validation auc = 0.608451
Epoch 234
Loss = 2.2334e-01, PNorm = 34.7652, GNorm = 1.5858, lr_0 = 6.7779e-04
Validation auc = 0.598592
Epoch 235
Validation auc = 0.598592
Epoch 236
Validation auc = 0.615023
Epoch 237
Validation auc = 0.641784
Epoch 238
Validation auc = 0.646948
Epoch 239
Loss = 2.2969e-01, PNorm = 34.9518, GNorm = 2.6642, lr_0 = 6.7200e-04
Validation auc = 0.641315
Epoch 240
Validation auc = 0.633333
Epoch 241
Validation auc = 0.621127
Epoch 242
Validation auc = 0.617840
Epoch 243
Validation auc = 0.623474
Epoch 244
Loss = 1.8001e-01, PNorm = 35.1140, GNorm = 1.7695, lr_0 = 6.6625e-04
Validation auc = 0.601878
Epoch 245
Validation auc = 0.589671
Epoch 246
Validation auc = 0.635211
Epoch 247
Validation auc = 0.644601
Epoch 248
Validation auc = 0.639906
Epoch 249
Loss = 1.8963e-01, PNorm = 35.2843, GNorm = 1.5685, lr_0 = 6.6056e-04
Validation auc = 0.622535
Epoch 250
Validation auc = 0.592488
Epoch 251
Validation auc = 0.629108
Epoch 252
Validation auc = 0.632864
Epoch 253
Validation auc = 0.595305
Epoch 254
Loss = 1.9945e-01, PNorm = 35.4398, GNorm = 5.4613, lr_0 = 6.5491e-04
Validation auc = 0.601408
Epoch 255
Validation auc = 0.633333
Epoch 256
Validation auc = 0.634272
Epoch 257
Validation auc = 0.631925
Epoch 258
Validation auc = 0.622535
Epoch 259
Loss = 1.8707e-01, PNorm = 35.5973, GNorm = 2.4901, lr_0 = 6.4931e-04
Validation auc = 0.594366
Epoch 260
Validation auc = 0.589202
Epoch 261
Validation auc = 0.621596
Epoch 262
Validation auc = 0.636620
Epoch 263
Validation auc = 0.644131
Epoch 264
Loss = 1.7315e-01, PNorm = 35.7489, GNorm = 2.8931, lr_0 = 6.4376e-04
Validation auc = 0.646009
Epoch 265
Validation auc = 0.650235
Epoch 266
Validation auc = 0.642723
Epoch 267
Validation auc = 0.631925
Epoch 268
Validation auc = 0.631925
Epoch 269
Loss = 1.4330e-01, PNorm = 35.8930, GNorm = 1.9886, lr_0 = 6.3826e-04
Validation auc = 0.609859
Epoch 270
Validation auc = 0.577934
Epoch 271
Validation auc = 0.615962
Epoch 272
Validation auc = 0.636150
Epoch 273
Validation auc = 0.634742
Epoch 274
Loss = 1.5639e-01, PNorm = 36.1179, GNorm = 1.5729, lr_0 = 6.3280e-04
Validation auc = 0.630047
Epoch 275
Validation auc = 0.627230
Epoch 276
Validation auc = 0.628638
Epoch 277
Validation auc = 0.618310
Epoch 278
Validation auc = 0.590610
Epoch 279
Loss = 1.3187e-01, PNorm = 36.2856, GNorm = 0.9753, lr_0 = 6.2739e-04
Validation auc = 0.549296
Epoch 280
Validation auc = 0.578873
Epoch 281
Validation auc = 0.607981
Epoch 282
Validation auc = 0.627230
Epoch 283
Validation auc = 0.636620
Epoch 284
Loss = 1.7768e-01, PNorm = 36.4712, GNorm = 1.9410, lr_0 = 6.2203e-04
Validation auc = 0.650704
Epoch 285
Validation auc = 0.656338
Epoch 286
Validation auc = 0.655399
Epoch 287
Validation auc = 0.639437
Epoch 288
Validation auc = 0.633333
Epoch 289
Loss = 1.4317e-01, PNorm = 36.6255, GNorm = 1.0277, lr_0 = 6.1671e-04
Validation auc = 0.648826
Epoch 290
Validation auc = 0.642723
Epoch 291
Validation auc = 0.628169
Epoch 292
Validation auc = 0.609859
Epoch 293
Validation auc = 0.567136
Epoch 294
Loss = 1.4281e-01, PNorm = 36.7788, GNorm = 1.9215, lr_0 = 6.1144e-04
Validation auc = 0.561033
Epoch 295
Validation auc = 0.637089
Epoch 296
Validation auc = 0.655399
Epoch 297
Validation auc = 0.649296
Epoch 298
Validation auc = 0.646948
Epoch 299
Loss = 2.3999e-01, PNorm = 36.9654, GNorm = 3.5553, lr_0 = 6.0621e-04
Validation auc = 0.642723
Model 0 best validation auc = 0.698122 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.772426
Ensemble test auc = 0.772426
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.671831
Epoch 1
Validation auc = 0.659624
Epoch 2
Validation auc = 0.670423
Epoch 3
Validation auc = 0.670892
Epoch 4
Loss = 8.5073e-01, PNorm = 25.7414, GNorm = 5.9206, lr_0 = 6.5000e-04
Validation auc = 0.648826
Epoch 5
Validation auc = 0.655399
Epoch 6
Validation auc = 0.620188
Epoch 7
Validation auc = 0.582629
Epoch 8
Validation auc = 0.582629
Epoch 9
Loss = 7.6145e-01, PNorm = 25.8077, GNorm = 5.4003, lr_0 = 9.9743e-04
Validation auc = 0.600000
Epoch 10
Validation auc = 0.595775
Epoch 11
Validation auc = 0.573239
Epoch 12
Validation auc = 0.612676
Epoch 13
Validation auc = 0.616432
Epoch 14
Loss = 6.0877e-01, PNorm = 25.9289, GNorm = 6.0264, lr_0 = 9.8890e-04
Validation auc = 0.616901
Epoch 15
Validation auc = 0.623005
Epoch 16
Validation auc = 0.628638
Epoch 17
Validation auc = 0.619718
Epoch 18
Validation auc = 0.597183
Epoch 19
Loss = 4.8585e-01, PNorm = 26.0722, GNorm = 4.1829, lr_0 = 9.8045e-04
Validation auc = 0.630047
Epoch 20
Validation auc = 0.634742
Epoch 21
Validation auc = 0.639906
Epoch 22
Validation auc = 0.643192
Epoch 23
Validation auc = 0.636620
Epoch 24
Loss = 4.6060e-01, PNorm = 26.2389, GNorm = 3.0603, lr_0 = 9.7207e-04
Validation auc = 0.636620
Epoch 25
Validation auc = 0.638498
Epoch 26
Validation auc = 0.637089
Epoch 27
Validation auc = 0.636620
Epoch 28
Validation auc = 0.650235
Epoch 29
Loss = 5.4256e-01, PNorm = 26.3699, GNorm = 11.7016, lr_0 = 9.6376e-04
Validation auc = 0.630516
Epoch 30
Validation auc = 0.624413
Epoch 31
Validation auc = 0.623005
Epoch 32
Validation auc = 0.599061
Epoch 33
Validation auc = 0.608920
Epoch 34
Loss = 4.7197e-01, PNorm = 26.4983, GNorm = 4.3666, lr_0 = 9.5552e-04
Validation auc = 0.621596
Epoch 35
Validation auc = 0.615962
Epoch 36
Validation auc = 0.608920
Epoch 37
Validation auc = 0.620188
Epoch 38
Validation auc = 0.636150
Epoch 39
Loss = 4.3443e-01, PNorm = 26.6690, GNorm = 3.7635, lr_0 = 9.4735e-04
Validation auc = 0.631925
Epoch 40
Validation auc = 0.635211
Epoch 41
Validation auc = 0.640376
Epoch 42
Validation auc = 0.630516
Epoch 43
Validation auc = 0.631455
Epoch 44
Loss = 4.5176e-01, PNorm = 26.8456, GNorm = 8.0128, lr_0 = 9.3925e-04
Validation auc = 0.628169
Epoch 45
Validation auc = 0.624413
Epoch 46
Validation auc = 0.625822
Epoch 47
Validation auc = 0.625822
Epoch 48
Validation auc = 0.624883
Epoch 49
Loss = 4.1823e-01, PNorm = 27.0223, GNorm = 1.9487, lr_0 = 9.3122e-04
Validation auc = 0.627700
Epoch 50
Validation auc = 0.620188
Epoch 51
Validation auc = 0.616432
Epoch 52
Validation auc = 0.630986
Epoch 53
Validation auc = 0.625352
Epoch 54
Loss = 4.0122e-01, PNorm = 27.2136, GNorm = 2.6471, lr_0 = 9.2326e-04
Validation auc = 0.578404
Epoch 55
Validation auc = 0.602817
Epoch 56
Validation auc = 0.638967
Epoch 57
Validation auc = 0.639437
Epoch 58
Validation auc = 0.625352
Epoch 59
Loss = 4.0575e-01, PNorm = 27.4298, GNorm = 2.2290, lr_0 = 9.1537e-04
Validation auc = 0.600000
Epoch 60
Validation auc = 0.580751
Epoch 61
Validation auc = 0.613146
Epoch 62
Validation auc = 0.633803
Epoch 63
Validation auc = 0.636620
Epoch 64
Loss = 3.8342e-01, PNorm = 27.6611, GNorm = 3.0352, lr_0 = 9.0754e-04
Validation auc = 0.637559
Epoch 65
Validation auc = 0.639437
Epoch 66
Validation auc = 0.638498
Epoch 67
Validation auc = 0.611268
Epoch 68
Validation auc = 0.631925
Epoch 69
Loss = 4.5362e-01, PNorm = 27.8691, GNorm = 2.2127, lr_0 = 8.9978e-04
Validation auc = 0.638028
Epoch 70
Validation auc = 0.627700
Epoch 71
Validation auc = 0.618310
Epoch 72
Validation auc = 0.636150
Epoch 73
Validation auc = 0.628169
Epoch 74
Loss = 3.2718e-01, PNorm = 28.1215, GNorm = 1.7941, lr_0 = 8.9209e-04
Validation auc = 0.615023
Epoch 75
Validation auc = 0.600939
Epoch 76
Validation auc = 0.598592
Epoch 77
Validation auc = 0.615023
Epoch 78
Validation auc = 0.600939
Epoch 79
Loss = 3.3826e-01, PNorm = 28.3605, GNorm = 2.5145, lr_0 = 8.8447e-04
Validation auc = 0.585446
Epoch 80
Validation auc = 0.607512
Epoch 81
Validation auc = 0.616432
Epoch 82
Validation auc = 0.621596
Epoch 83
Validation auc = 0.627230
Epoch 84
Loss = 3.6311e-01, PNorm = 28.6141, GNorm = 2.9251, lr_0 = 8.7691e-04
Validation auc = 0.625352
Epoch 85
Validation auc = 0.603286
Epoch 86
Validation auc = 0.598122
Epoch 87
Validation auc = 0.587324
Epoch 88
Validation auc = 0.606573
Epoch 89
Loss = 3.6232e-01, PNorm = 28.8396, GNorm = 1.2342, lr_0 = 8.6941e-04
Validation auc = 0.607512
Epoch 90
Validation auc = 0.593897
Epoch 91
Validation auc = 0.621596
Epoch 92
Validation auc = 0.632864
Epoch 93
Validation auc = 0.634742
Epoch 94
Loss = 4.0216e-01, PNorm = 29.0709, GNorm = 2.7107, lr_0 = 8.6198e-04
Validation auc = 0.642254
Epoch 95
Validation auc = 0.648826
Epoch 96
Validation auc = 0.643192
Epoch 97
Validation auc = 0.631925
Epoch 98
Validation auc = 0.605164
Epoch 99
Loss = 3.7078e-01, PNorm = 29.2955, GNorm = 3.4684, lr_0 = 8.5461e-04
Validation auc = 0.592488
Epoch 100
Validation auc = 0.593897
Epoch 101
Validation auc = 0.630986
Epoch 102
Validation auc = 0.633333
Epoch 103
Validation auc = 0.625822
Epoch 104
Loss = 3.1423e-01, PNorm = 29.5977, GNorm = 5.5089, lr_0 = 8.4730e-04
Validation auc = 0.607042
Epoch 105
Validation auc = 0.612676
Epoch 106
Validation auc = 0.605634
Epoch 107
Validation auc = 0.590141
Epoch 108
Validation auc = 0.577934
Epoch 109
Loss = 2.8006e-01, PNorm = 29.8367, GNorm = 2.0071, lr_0 = 8.4006e-04
Validation auc = 0.600939
Epoch 110
Validation auc = 0.620188
Epoch 111
Validation auc = 0.614554
Epoch 112
Validation auc = 0.576056
Epoch 113
Validation auc = 0.552582
Epoch 114
Loss = 3.0869e-01, PNorm = 30.0655, GNorm = 2.5129, lr_0 = 8.3288e-04
Validation auc = 0.626761
Epoch 115
Validation auc = 0.630516
Epoch 116
Validation auc = 0.623005
Epoch 117
Validation auc = 0.602817
Epoch 118
Validation auc = 0.619249
Epoch 119
Loss = 2.8051e-01, PNorm = 30.2814, GNorm = 2.4953, lr_0 = 8.2576e-04
Validation auc = 0.631455
Epoch 120
Validation auc = 0.636150
Epoch 121
Validation auc = 0.634272
Epoch 122
Validation auc = 0.601878
Epoch 123
Validation auc = 0.556338
Epoch 124
Loss = 2.5456e-01, PNorm = 30.4835, GNorm = 1.4342, lr_0 = 8.1870e-04
Validation auc = 0.593897
Epoch 125
Validation auc = 0.608920
Epoch 126
Validation auc = 0.610329
Epoch 127
Validation auc = 0.595305
Epoch 128
Validation auc = 0.591549
Epoch 129
Loss = 2.5739e-01, PNorm = 30.6962, GNorm = 2.3692, lr_0 = 8.1170e-04
Validation auc = 0.603286
Epoch 130
Validation auc = 0.609390
Epoch 131
Validation auc = 0.591080
Epoch 132
Validation auc = 0.604695
Epoch 133
Validation auc = 0.618779
Epoch 134
Loss = 3.2934e-01, PNorm = 30.9119, GNorm = 3.0110, lr_0 = 8.0476e-04
Validation auc = 0.615493
Epoch 135
Validation auc = 0.586854
Epoch 136
Validation auc = 0.617840
Epoch 137
Validation auc = 0.640376
Epoch 138
Validation auc = 0.643662
Epoch 139
Loss = 2.5238e-01, PNorm = 31.1265, GNorm = 5.2406, lr_0 = 7.9788e-04
Validation auc = 0.627230
Epoch 140
Validation auc = 0.623005
Epoch 141
Validation auc = 0.629108
Epoch 142
Validation auc = 0.609390
Epoch 143
Validation auc = 0.589671
Epoch 144
Loss = 2.8790e-01, PNorm = 31.3407, GNorm = 2.9388, lr_0 = 7.9106e-04
Validation auc = 0.612207
Epoch 145
Validation auc = 0.634272
Epoch 146
Validation auc = 0.634272
Epoch 147
Validation auc = 0.632394
Epoch 148
Validation auc = 0.625352
Epoch 149
Loss = 2.3839e-01, PNorm = 31.5879, GNorm = 1.6032, lr_0 = 7.8430e-04
Validation auc = 0.612207
Epoch 150
Validation auc = 0.600939
Epoch 151
Validation auc = 0.591549
Epoch 152
Validation auc = 0.533803
Epoch 153
Validation auc = 0.474178
Epoch 154
Loss = 2.4921e-01, PNorm = 31.8203, GNorm = 6.0529, lr_0 = 7.7759e-04
Validation auc = 0.597183
Epoch 155
Validation auc = 0.626291
Epoch 156
Validation auc = 0.622066
Epoch 157
Validation auc = 0.562441
Epoch 158
Validation auc = 0.602347
Epoch 159
Loss = 2.8357e-01, PNorm = 32.0583, GNorm = 3.3626, lr_0 = 7.7095e-04
Validation auc = 0.617371
Epoch 160
Validation auc = 0.593427
Epoch 161
Validation auc = 0.496244
Epoch 162
Validation auc = 0.525352
Epoch 163
Validation auc = 0.618310
Epoch 164
Loss = 2.6368e-01, PNorm = 32.2963, GNorm = 2.5733, lr_0 = 7.6436e-04
Validation auc = 0.630047
Epoch 165
Validation auc = 0.627230
Epoch 166
Validation auc = 0.607042
Epoch 167
Validation auc = 0.580751
Epoch 168
Validation auc = 0.612207
Epoch 169
Loss = 2.8242e-01, PNorm = 32.5327, GNorm = 4.7351, lr_0 = 7.5782e-04
Validation auc = 0.623474
Epoch 170
Validation auc = 0.603286
Epoch 171
Validation auc = 0.550235
Epoch 172
Validation auc = 0.620188
Epoch 173
Validation auc = 0.629108
Epoch 174
Loss = 3.0424e-01, PNorm = 32.7833, GNorm = 4.3529, lr_0 = 7.5134e-04
Validation auc = 0.620188
Epoch 175
Validation auc = 0.592019
Epoch 176
Validation auc = 0.530516
Epoch 177
Validation auc = 0.544131
Epoch 178
Validation auc = 0.586854
Epoch 179
Loss = 2.9349e-01, PNorm = 32.9956, GNorm = 2.3353, lr_0 = 7.4492e-04
Validation auc = 0.605164
Epoch 180
Validation auc = 0.600939
Epoch 181
Validation auc = 0.555869
Epoch 182
Validation auc = 0.523474
Epoch 183
Validation auc = 0.584977
Epoch 184
Loss = 2.5939e-01, PNorm = 33.2208, GNorm = 1.6745, lr_0 = 7.3855e-04
Validation auc = 0.633333
Epoch 185
Validation auc = 0.648826
Epoch 186
Validation auc = 0.651643
Epoch 187
Validation auc = 0.638498
Epoch 188
Validation auc = 0.641784
Epoch 189
Loss = 1.9929e-01, PNorm = 33.4390, GNorm = 1.4649, lr_0 = 7.3224e-04
Validation auc = 0.647887
Epoch 190
Validation auc = 0.643662
Epoch 191
Validation auc = 0.630986
Epoch 192
Validation auc = 0.616901
Epoch 193
Validation auc = 0.599531
Epoch 194
Loss = 2.2319e-01, PNorm = 33.6109, GNorm = 2.4192, lr_0 = 7.2598e-04
Validation auc = 0.603756
Epoch 195
Validation auc = 0.619718
Epoch 196
Validation auc = 0.632394
Epoch 197
Validation auc = 0.636620
Epoch 198
Validation auc = 0.636150
Epoch 199
Loss = 2.5399e-01, PNorm = 33.7855, GNorm = 1.9247, lr_0 = 7.1977e-04
Validation auc = 0.631455
Epoch 200
Validation auc = 0.619249
Epoch 201
Validation auc = 0.613146
Epoch 202
Validation auc = 0.596714
Epoch 203
Validation auc = 0.576526
Epoch 204
Loss = 2.9030e-01, PNorm = 33.9683, GNorm = 2.8545, lr_0 = 7.1362e-04
Validation auc = 0.598592
Epoch 205
Validation auc = 0.620188
Epoch 206
Validation auc = 0.626761
Epoch 207
Validation auc = 0.626761
Epoch 208
Validation auc = 0.624413
Epoch 209
Loss = 2.2131e-01, PNorm = 34.1679, GNorm = 1.7861, lr_0 = 7.0752e-04
Validation auc = 0.616432
Epoch 210
Validation auc = 0.621596
Epoch 211
Validation auc = 0.623474
Epoch 212
Validation auc = 0.630516
Epoch 213
Validation auc = 0.617371
Epoch 214
Loss = 2.1752e-01, PNorm = 34.3581, GNorm = 1.2533, lr_0 = 7.0147e-04
Validation auc = 0.582160
Epoch 215
Validation auc = 0.569484
Epoch 216
Validation auc = 0.605634
Epoch 217
Validation auc = 0.591080
Epoch 218
Validation auc = 0.584038
Epoch 219
Loss = 2.6640e-01, PNorm = 34.5592, GNorm = 2.5678, lr_0 = 6.9548e-04
Validation auc = 0.624883
Epoch 220
Validation auc = 0.623474
Epoch 221
Validation auc = 0.615023
Epoch 222
Validation auc = 0.632394
Epoch 223
Validation auc = 0.616901
Epoch 224
Loss = 1.8844e-01, PNorm = 34.7554, GNorm = 2.2257, lr_0 = 6.8953e-04
Validation auc = 0.597653
Epoch 225
Validation auc = 0.614085
Epoch 226
Validation auc = 0.641315
Epoch 227
Validation auc = 0.642723
Epoch 228
Validation auc = 0.623944
Epoch 229
Loss = 2.6650e-01, PNorm = 34.9468, GNorm = 3.6141, lr_0 = 6.8364e-04
Validation auc = 0.616432
Epoch 230
Validation auc = 0.631925
Epoch 231
Validation auc = 0.629577
Epoch 232
Validation auc = 0.621596
Epoch 233
Validation auc = 0.614085
Epoch 234
Loss = 2.4372e-01, PNorm = 35.1409, GNorm = 1.6373, lr_0 = 6.7779e-04
Validation auc = 0.642723
Epoch 235
Validation auc = 0.645070
Epoch 236
Validation auc = 0.641315
Epoch 237
Validation auc = 0.639437
Epoch 238
Validation auc = 0.637089
Epoch 239
Loss = 1.9690e-01, PNorm = 35.3174, GNorm = 2.0610, lr_0 = 6.7200e-04
Validation auc = 0.632394
Epoch 240
Validation auc = 0.621596
Epoch 241
Validation auc = 0.607512
Epoch 242
Validation auc = 0.626291
Epoch 243
Validation auc = 0.625352
Epoch 244
Loss = 1.7771e-01, PNorm = 35.4798, GNorm = 1.5676, lr_0 = 6.6625e-04
Validation auc = 0.615493
Epoch 245
Validation auc = 0.626761
Epoch 246
Validation auc = 0.639906
Epoch 247
Validation auc = 0.643662
Epoch 248
Validation auc = 0.639906
Epoch 249
Loss = 1.5639e-01, PNorm = 35.6548, GNorm = 1.2833, lr_0 = 6.6056e-04
Validation auc = 0.610329
Epoch 250
Validation auc = 0.636620
Epoch 251
Validation auc = 0.646009
Epoch 252
Validation auc = 0.644131
Epoch 253
Validation auc = 0.634742
Epoch 254
Loss = 2.4100e-01, PNorm = 35.8057, GNorm = 2.8871, lr_0 = 6.5491e-04
Validation auc = 0.617371
Epoch 255
Validation auc = 0.632864
Epoch 256
Validation auc = 0.622535
Epoch 257
Validation auc = 0.576526
Epoch 258
Validation auc = 0.542723
Epoch 259
Loss = 1.8773e-01, PNorm = 35.9602, GNorm = 1.2292, lr_0 = 6.4931e-04
Validation auc = 0.587793
Epoch 260
Validation auc = 0.627700
Epoch 261
Validation auc = 0.642723
Epoch 262
Validation auc = 0.650704
Epoch 263
Validation auc = 0.657746
Epoch 264
Loss = 1.7779e-01, PNorm = 36.1297, GNorm = 1.5909, lr_0 = 6.4376e-04
Validation auc = 0.655399
Epoch 265
Validation auc = 0.660563
Epoch 266
Validation auc = 0.650235
Epoch 267
Validation auc = 0.646009
Epoch 268
Validation auc = 0.640845
Epoch 269
Loss = 1.6939e-01, PNorm = 36.2686, GNorm = 1.7235, lr_0 = 6.3826e-04
Validation auc = 0.613615
Epoch 270
Validation auc = 0.555869
Epoch 271
Validation auc = 0.615023
Epoch 272
Validation auc = 0.626291
Epoch 273
Validation auc = 0.635211
Epoch 274
Loss = 1.6931e-01, PNorm = 36.4365, GNorm = 1.2044, lr_0 = 6.3280e-04
Validation auc = 0.633803
Epoch 275
Validation auc = 0.634742
Epoch 276
Validation auc = 0.646479
Epoch 277
Validation auc = 0.645540
Epoch 278
Validation auc = 0.645070
Epoch 279
Loss = 1.5085e-01, PNorm = 36.6068, GNorm = 1.5822, lr_0 = 6.2739e-04
Validation auc = 0.630516
Epoch 280
Validation auc = 0.605634
Epoch 281
Validation auc = 0.593897
Epoch 282
Validation auc = 0.600469
Epoch 283
Validation auc = 0.597653
Epoch 284
Loss = 1.2268e-01, PNorm = 36.7713, GNorm = 1.3724, lr_0 = 6.2203e-04
Validation auc = 0.587324
Epoch 285
Validation auc = 0.581221
Epoch 286
Validation auc = 0.628638
Epoch 287
Validation auc = 0.632864
Epoch 288
Validation auc = 0.630516
Epoch 289
Loss = 1.4958e-01, PNorm = 36.9343, GNorm = 1.9004, lr_0 = 6.1671e-04
Validation auc = 0.602817
Epoch 290
Validation auc = 0.555869
Epoch 291
Validation auc = 0.583568
Epoch 292
Validation auc = 0.612207
Epoch 293
Validation auc = 0.619249
Epoch 294
Loss = 1.4854e-01, PNorm = 37.0878, GNorm = 1.6706, lr_0 = 6.1144e-04
Validation auc = 0.622066
Epoch 295
Validation auc = 0.600469
Epoch 296
Validation auc = 0.596714
Epoch 297
Validation auc = 0.622066
Epoch 298
Validation auc = 0.631455
Epoch 299
Loss = 1.5227e-01, PNorm = 37.2472, GNorm = 1.6528, lr_0 = 6.0621e-04
Validation auc = 0.644601
Model 0 best validation auc = 0.671831 on epoch 0
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.851896
Ensemble test auc = 0.851896
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.674178
Epoch 1
Validation auc = 0.666667
Epoch 2
Validation auc = 0.669953
Epoch 3
Validation auc = 0.702817
Epoch 4
Loss = 6.3455e-01, PNorm = 25.7422, GNorm = 6.3797, lr_0 = 6.5000e-04
Validation auc = 0.657277
Epoch 5
Validation auc = 0.665258
Epoch 6
Validation auc = 0.704695
Epoch 7
Validation auc = 0.708920
Epoch 8
Validation auc = 0.664319
Epoch 9
Loss = 7.5501e-01, PNorm = 25.8219, GNorm = 6.7663, lr_0 = 9.9743e-04
Validation auc = 0.681690
Epoch 10
Validation auc = 0.685915
Epoch 11
Validation auc = 0.654930
Epoch 12
Validation auc = 0.657277
Epoch 13
Validation auc = 0.676526
Epoch 14
Loss = 6.1142e-01, PNorm = 25.9495, GNorm = 14.2310, lr_0 = 9.8890e-04
Validation auc = 0.656808
Epoch 15
Validation auc = 0.635211
Epoch 16
Validation auc = 0.627230
Epoch 17
Validation auc = 0.551174
Epoch 18
Validation auc = 0.601408
Epoch 19
Loss = 5.1796e-01, PNorm = 26.0968, GNorm = 2.8448, lr_0 = 9.8045e-04
Validation auc = 0.629577
Epoch 20
Validation auc = 0.638498
Epoch 21
Validation auc = 0.606573
Epoch 22
Validation auc = 0.630516
Epoch 23
Validation auc = 0.641784
Epoch 24
Loss = 4.6798e-01, PNorm = 26.2626, GNorm = 2.8669, lr_0 = 9.7207e-04
Validation auc = 0.637089
Epoch 25
Validation auc = 0.639437
Epoch 26
Validation auc = 0.648826
Epoch 27
Validation auc = 0.650704
Epoch 28
Validation auc = 0.648826
Epoch 29
Loss = 3.9035e-01, PNorm = 26.4345, GNorm = 2.3884, lr_0 = 9.6376e-04
Validation auc = 0.638498
Epoch 30
Validation auc = 0.634272
Epoch 31
Validation auc = 0.634742
Epoch 32
Validation auc = 0.603756
Epoch 33
Validation auc = 0.630516
Epoch 34
Loss = 5.0162e-01, PNorm = 26.6079, GNorm = 6.0941, lr_0 = 9.5552e-04
Validation auc = 0.632864
Epoch 35
Validation auc = 0.630516
Epoch 36
Validation auc = 0.585446
Epoch 37
Validation auc = 0.636150
Epoch 38
Validation auc = 0.639906
Epoch 39
Loss = 3.9331e-01, PNorm = 26.7747, GNorm = 2.8113, lr_0 = 9.4735e-04
Validation auc = 0.634272
Epoch 40
Validation auc = 0.635211
Epoch 41
Validation auc = 0.638028
Epoch 42
Validation auc = 0.635211
Epoch 43
Validation auc = 0.625352
Epoch 44
Loss = 3.5860e-01, PNorm = 26.9569, GNorm = 1.8127, lr_0 = 9.3925e-04
Validation auc = 0.603756
Epoch 45
Validation auc = 0.600469
Epoch 46
Validation auc = 0.623005
Epoch 47
Validation auc = 0.616901
Epoch 48
Validation auc = 0.600469
Epoch 49
Loss = 3.6443e-01, PNorm = 27.1441, GNorm = 2.8354, lr_0 = 9.3122e-04
Validation auc = 0.581221
Epoch 50
Validation auc = 0.600000
Epoch 51
Validation auc = 0.607042
Epoch 52
Validation auc = 0.631925
Epoch 53
Validation auc = 0.644131
Epoch 54
Loss = 3.3695e-01, PNorm = 27.3568, GNorm = 1.7220, lr_0 = 9.2326e-04
Validation auc = 0.640845
Epoch 55
Validation auc = 0.636150
Epoch 56
Validation auc = 0.597653
Epoch 57
Validation auc = 0.584507
Epoch 58
Validation auc = 0.616432
Epoch 59
Loss = 3.3659e-01, PNorm = 27.5767, GNorm = 2.5839, lr_0 = 9.1537e-04
Validation auc = 0.631925
Epoch 60
Validation auc = 0.642723
Epoch 61
Validation auc = 0.653521
Epoch 62
Validation auc = 0.657746
Epoch 63
Validation auc = 0.659624
Epoch 64
Loss = 3.5529e-01, PNorm = 27.7847, GNorm = 3.2526, lr_0 = 9.0754e-04
Validation auc = 0.647887
Epoch 65
Validation auc = 0.650704
Epoch 66
Validation auc = 0.648826
Epoch 67
Validation auc = 0.630986
Epoch 68
Validation auc = 0.607042
Epoch 69
Loss = 4.1630e-01, PNorm = 27.9718, GNorm = 1.8004, lr_0 = 8.9978e-04
Validation auc = 0.640845
Epoch 70
Validation auc = 0.642254
Epoch 71
Validation auc = 0.636620
Epoch 72
Validation auc = 0.624883
Epoch 73
Validation auc = 0.623005
Epoch 74
Loss = 3.6614e-01, PNorm = 28.1720, GNorm = 2.0633, lr_0 = 8.9209e-04
Validation auc = 0.621127
Epoch 75
Validation auc = 0.622066
Epoch 76
Validation auc = 0.620188
Epoch 77
Validation auc = 0.624883
Epoch 78
Validation auc = 0.585915
Epoch 79
Loss = 3.8890e-01, PNorm = 28.3839, GNorm = 5.9085, lr_0 = 8.8447e-04
Validation auc = 0.538498
Epoch 80
Validation auc = 0.621127
Epoch 81
Validation auc = 0.627700
Epoch 82
Validation auc = 0.609859
Epoch 83
Validation auc = 0.618779
Epoch 84
Loss = 3.4656e-01, PNorm = 28.6350, GNorm = 3.6752, lr_0 = 8.7691e-04
Validation auc = 0.627700
Epoch 85
Validation auc = 0.626291
Epoch 86
Validation auc = 0.588263
Epoch 87
Validation auc = 0.494366
Epoch 88
Validation auc = 0.545070
Epoch 89
Loss = 4.3265e-01, PNorm = 28.8796, GNorm = 3.9479, lr_0 = 8.6941e-04
Validation auc = 0.643662
Epoch 90
Validation auc = 0.648357
Epoch 91
Validation auc = 0.656808
Epoch 92
Validation auc = 0.658685
Epoch 93
Validation auc = 0.658685
Epoch 94
Loss = 5.3435e-01, PNorm = 29.1520, GNorm = 4.1761, lr_0 = 8.6198e-04
Validation auc = 0.659624
Epoch 95
Validation auc = 0.623474
Epoch 96
Validation auc = 0.606573
Epoch 97
Validation auc = 0.619718
Epoch 98
Validation auc = 0.611737
Epoch 99
Loss = 3.4835e-01, PNorm = 29.3818, GNorm = 1.8477, lr_0 = 8.5461e-04
Validation auc = 0.605634
Epoch 100
Validation auc = 0.625822
Epoch 101
Validation auc = 0.642254
Epoch 102
Validation auc = 0.638028
Epoch 103
Validation auc = 0.563850
Epoch 104
Loss = 3.8864e-01, PNorm = 29.6193, GNorm = 9.4634, lr_0 = 8.4730e-04
Validation auc = 0.631925
Epoch 105
Validation auc = 0.650235
Epoch 106
Validation auc = 0.646948
Epoch 107
Validation auc = 0.628638
Epoch 108
Validation auc = 0.618779
Epoch 109
Loss = 3.4479e-01, PNorm = 29.8332, GNorm = 2.0865, lr_0 = 8.4006e-04
Validation auc = 0.618779
Epoch 110
Validation auc = 0.616901
Epoch 111
Validation auc = 0.619249
Epoch 112
Validation auc = 0.616901
Epoch 113
Validation auc = 0.613146
Epoch 114
Loss = 3.3662e-01, PNorm = 30.0692, GNorm = 3.6734, lr_0 = 8.3288e-04
Validation auc = 0.637089
Epoch 115
Validation auc = 0.648826
Epoch 116
Validation auc = 0.645540
Epoch 117
Validation auc = 0.632864
Epoch 118
Validation auc = 0.619718
Epoch 119
Loss = 3.6787e-01, PNorm = 30.2677, GNorm = 1.6316, lr_0 = 8.2576e-04
Validation auc = 0.613615
Epoch 120
Validation auc = 0.598122
Epoch 121
Validation auc = 0.571362
Epoch 122
Validation auc = 0.509390
Epoch 123
Validation auc = 0.543662
Epoch 124
Loss = 2.8168e-01, PNorm = 30.4779, GNorm = 4.9507, lr_0 = 8.1870e-04
Validation auc = 0.626291
Epoch 125
Validation auc = 0.638498
Epoch 126
Validation auc = 0.635211
Epoch 127
Validation auc = 0.610798
Epoch 128
Validation auc = 0.630986
Epoch 129
Loss = 2.9525e-01, PNorm = 30.6907, GNorm = 1.7198, lr_0 = 8.1170e-04
Validation auc = 0.640845
Epoch 130
Validation auc = 0.638498
Epoch 131
Validation auc = 0.607512
Epoch 132
Validation auc = 0.573239
Epoch 133
Validation auc = 0.603286
Epoch 134
Loss = 2.2478e-01, PNorm = 30.9044, GNorm = 1.4272, lr_0 = 8.0476e-04
Validation auc = 0.617371
Epoch 135
Validation auc = 0.627700
Epoch 136
Validation auc = 0.637089
Epoch 137
Validation auc = 0.644131
Epoch 138
Validation auc = 0.642254
Epoch 139
Loss = 2.2729e-01, PNorm = 31.1105, GNorm = 1.1427, lr_0 = 7.9788e-04
Validation auc = 0.635681
Epoch 140
Validation auc = 0.630986
Epoch 141
Validation auc = 0.641315
Epoch 142
Validation auc = 0.641784
Epoch 143
Validation auc = 0.637089
Epoch 144
Loss = 2.8542e-01, PNorm = 31.3096, GNorm = 2.6633, lr_0 = 7.9106e-04
Validation auc = 0.633333
Epoch 145
Validation auc = 0.624413
Epoch 146
Validation auc = 0.631455
Epoch 147
Validation auc = 0.630516
Epoch 148
Validation auc = 0.613615
Epoch 149
Loss = 2.6306e-01, PNorm = 31.4983, GNorm = 2.2552, lr_0 = 7.8430e-04
Validation auc = 0.616432
Epoch 150
Validation auc = 0.601878
Epoch 151
Validation auc = 0.602347
Epoch 152
Validation auc = 0.639437
Epoch 153
Validation auc = 0.646948
Epoch 154
Loss = 2.0575e-01, PNorm = 31.7078, GNorm = 2.0620, lr_0 = 7.7759e-04
Validation auc = 0.641784
Epoch 155
Validation auc = 0.647418
Epoch 156
Validation auc = 0.651643
Epoch 157
Validation auc = 0.644131
Epoch 158
Validation auc = 0.632394
Epoch 159
Loss = 2.0024e-01, PNorm = 31.9019, GNorm = 1.5359, lr_0 = 7.7095e-04
Validation auc = 0.606103
Epoch 160
Validation auc = 0.615023
Epoch 161
Validation auc = 0.634742
Epoch 162
Validation auc = 0.635681
Epoch 163
Validation auc = 0.624413
Epoch 164
Loss = 2.6136e-01, PNorm = 32.1309, GNorm = 2.2479, lr_0 = 7.6436e-04
Validation auc = 0.597183
Epoch 165
Validation auc = 0.620657
Epoch 166
Validation auc = 0.624883
Epoch 167
Validation auc = 0.618779
Epoch 168
Validation auc = 0.586854
Epoch 169
Loss = 2.2745e-01, PNorm = 32.3372, GNorm = 7.1312, lr_0 = 7.5782e-04
Validation auc = 0.595775
Epoch 170
Validation auc = 0.620657
Epoch 171
Validation auc = 0.624883
Epoch 172
Validation auc = 0.607042
Epoch 173
Validation auc = 0.599061
Epoch 174
Loss = 2.1296e-01, PNorm = 32.5260, GNorm = 1.0421, lr_0 = 7.5134e-04
Validation auc = 0.635211
Epoch 175
Validation auc = 0.634742
Epoch 176
Validation auc = 0.572770
Epoch 177
Validation auc = 0.584038
Epoch 178
Validation auc = 0.613615
Epoch 179
Loss = 2.8924e-01, PNorm = 32.7004, GNorm = 3.3374, lr_0 = 7.4492e-04
Validation auc = 0.629577
Epoch 180
Validation auc = 0.620657
Epoch 181
Validation auc = 0.607981
Epoch 182
Validation auc = 0.632864
Epoch 183
Validation auc = 0.634742
Epoch 184
Loss = 2.4669e-01, PNorm = 32.8806, GNorm = 2.2331, lr_0 = 7.3855e-04
Validation auc = 0.604695
Epoch 185
Validation auc = 0.620657
Epoch 186
Validation auc = 0.640376
Epoch 187
Validation auc = 0.636620
Epoch 188
Validation auc = 0.614554
Epoch 189
Loss = 2.2171e-01, PNorm = 33.0518, GNorm = 2.2221, lr_0 = 7.3224e-04
Validation auc = 0.550235
Epoch 190
Validation auc = 0.500000
Epoch 191
Validation auc = 0.596714
Epoch 192
Validation auc = 0.632394
Epoch 193
Validation auc = 0.620657
Epoch 194
Loss = 1.8003e-01, PNorm = 33.2715, GNorm = 1.5311, lr_0 = 7.2598e-04
Validation auc = 0.588263
Epoch 195
Validation auc = 0.589671
Epoch 196
Validation auc = 0.627700
Epoch 197
Validation auc = 0.642723
Epoch 198
Validation auc = 0.638498
Epoch 199
Loss = 2.5776e-01, PNorm = 33.4673, GNorm = 2.0153, lr_0 = 7.1977e-04
Validation auc = 0.615493
Epoch 200
Validation auc = 0.594366
Epoch 201
Validation auc = 0.588263
Epoch 202
Validation auc = 0.582629
Epoch 203
Validation auc = 0.592958
Epoch 204
Loss = 1.8873e-01, PNorm = 33.6402, GNorm = 1.4975, lr_0 = 7.1362e-04
Validation auc = 0.612676
Epoch 205
Validation auc = 0.624413
Epoch 206
Validation auc = 0.629577
Epoch 207
Validation auc = 0.640845
Epoch 208
Validation auc = 0.639906
Epoch 209
Loss = 1.8450e-01, PNorm = 33.8042, GNorm = 1.3518, lr_0 = 7.0752e-04
Validation auc = 0.636620
Epoch 210
Validation auc = 0.635681
Epoch 211
Validation auc = 0.638498
Epoch 212
Validation auc = 0.645540
Epoch 213
Validation auc = 0.640845
Epoch 214
Loss = 1.3326e-01, PNorm = 33.9748, GNorm = 1.5899, lr_0 = 7.0147e-04
Validation auc = 0.635681
Epoch 215
Validation auc = 0.644601
Epoch 216
Validation auc = 0.642254
Epoch 217
Validation auc = 0.640845
Epoch 218
Validation auc = 0.628638
Epoch 219
Loss = 1.8088e-01, PNorm = 34.1233, GNorm = 2.5758, lr_0 = 6.9548e-04
Validation auc = 0.626291
Epoch 220
Validation auc = 0.632864
Epoch 221
Validation auc = 0.623474
Epoch 222
Validation auc = 0.605634
Epoch 223
Validation auc = 0.638498
Epoch 224
Loss = 1.8261e-01, PNorm = 34.2854, GNorm = 3.2043, lr_0 = 6.8953e-04
Validation auc = 0.648357
Epoch 225
Validation auc = 0.646009
Epoch 226
Validation auc = 0.632394
Epoch 227
Validation auc = 0.639906
Epoch 228
Validation auc = 0.653052
Epoch 229
Loss = 2.3152e-01, PNorm = 34.4468, GNorm = 2.4267, lr_0 = 6.8364e-04
Validation auc = 0.655869
Epoch 230
Validation auc = 0.650704
Epoch 231
Validation auc = 0.630516
Epoch 232
Validation auc = 0.623474
Epoch 233
Validation auc = 0.645070
Epoch 234
Loss = 1.9666e-01, PNorm = 34.5836, GNorm = 1.7559, lr_0 = 6.7779e-04
Validation auc = 0.623005
Epoch 235
Validation auc = 0.621127
Epoch 236
Validation auc = 0.635211
Epoch 237
Validation auc = 0.620657
Epoch 238
Validation auc = 0.610798
Epoch 239
Loss = 1.7656e-01, PNorm = 34.7407, GNorm = 1.6261, lr_0 = 6.7200e-04
Validation auc = 0.627700
Epoch 240
Validation auc = 0.652113
Epoch 241
Validation auc = 0.654930
Epoch 242
Validation auc = 0.651643
Epoch 243
Validation auc = 0.641784
Epoch 244
Loss = 1.5161e-01, PNorm = 34.8851, GNorm = 1.6234, lr_0 = 6.6625e-04
Validation auc = 0.644131
Epoch 245
Validation auc = 0.630516
Epoch 246
Validation auc = 0.603756
Epoch 247
Validation auc = 0.604225
Epoch 248
Validation auc = 0.609390
Epoch 249
Loss = 1.7129e-01, PNorm = 35.0422, GNorm = 1.9423, lr_0 = 6.6056e-04
Validation auc = 0.619249
Epoch 250
Validation auc = 0.586854
Epoch 251
Validation auc = 0.609859
Epoch 252
Validation auc = 0.628638
Epoch 253
Validation auc = 0.623474
Epoch 254
Loss = 1.9395e-01, PNorm = 35.2176, GNorm = 1.6848, lr_0 = 6.5491e-04
Validation auc = 0.631455
Epoch 255
Validation auc = 0.630516
Epoch 256
Validation auc = 0.618779
Epoch 257
Validation auc = 0.624883
Epoch 258
Validation auc = 0.612676
Epoch 259
Loss = 1.5065e-01, PNorm = 35.3903, GNorm = 2.8906, lr_0 = 6.4931e-04
Validation auc = 0.628169
Epoch 260
Validation auc = 0.636620
Epoch 261
Validation auc = 0.637089
Epoch 262
Validation auc = 0.636620
Epoch 263
Validation auc = 0.637559
Epoch 264
Loss = 1.7206e-01, PNorm = 35.5418, GNorm = 1.9516, lr_0 = 6.4376e-04
Validation auc = 0.637559
Epoch 265
Validation auc = 0.640376
Epoch 266
Validation auc = 0.638028
Epoch 267
Validation auc = 0.644601
Epoch 268
Validation auc = 0.651174
Epoch 269
Loss = 1.1503e-01, PNorm = 35.6902, GNorm = 1.5443, lr_0 = 6.3826e-04
Validation auc = 0.645540
Epoch 270
Validation auc = 0.622066
Epoch 271
Validation auc = 0.660563
Epoch 272
Validation auc = 0.661502
Epoch 273
Validation auc = 0.660094
Epoch 274
Loss = 2.2058e-01, PNorm = 35.8337, GNorm = 3.4210, lr_0 = 6.3280e-04
Validation auc = 0.608920
Epoch 275
Validation auc = 0.594366
Epoch 276
Validation auc = 0.624413
Epoch 277
Validation auc = 0.638498
Epoch 278
Validation auc = 0.642254
Epoch 279
Loss = 2.1334e-01, PNorm = 35.9943, GNorm = 2.9432, lr_0 = 6.2739e-04
Validation auc = 0.636620
Epoch 280
Validation auc = 0.626291
Epoch 281
Validation auc = 0.639906
Epoch 282
Validation auc = 0.644131
Epoch 283
Validation auc = 0.643192
Epoch 284
Loss = 1.5049e-01, PNorm = 36.1350, GNorm = 2.7042, lr_0 = 6.2203e-04
Validation auc = 0.637559
Epoch 285
Validation auc = 0.610329
Epoch 286
Validation auc = 0.612207
Epoch 287
Validation auc = 0.631925
Epoch 288
Validation auc = 0.641784
Epoch 289
Loss = 1.0229e-01, PNorm = 36.2833, GNorm = 1.0691, lr_0 = 6.1671e-04
Validation auc = 0.649296
Epoch 290
Validation auc = 0.646948
Epoch 291
Validation auc = 0.644131
Epoch 292
Validation auc = 0.637559
Epoch 293
Validation auc = 0.630516
Epoch 294
Loss = 1.5624e-01, PNorm = 36.4269, GNorm = 1.1648, lr_0 = 6.1144e-04
Validation auc = 0.627700
Epoch 295
Validation auc = 0.626761
Epoch 296
Validation auc = 0.631925
Epoch 297
Validation auc = 0.631455
Epoch 298
Validation auc = 0.625822
Epoch 299
Loss = 1.2963e-01, PNorm = 36.5621, GNorm = 1.8155, lr_0 = 6.0621e-04
Validation auc = 0.624883
Model 0 best validation auc = 0.708920 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.704997
Ensemble test auc = 0.704997
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1900, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 760,801
Moving model to cuda
Epoch 0
Validation auc = 0.676056
Epoch 1
Validation auc = 0.661972
Epoch 2
Validation auc = 0.662911
Epoch 3
Validation auc = 0.700939
Epoch 4
Loss = 8.1714e-01, PNorm = 25.7404, GNorm = 5.5542, lr_0 = 6.5000e-04
Validation auc = 0.661033
Epoch 5
Validation auc = 0.659155
Epoch 6
Validation auc = 0.669014
Epoch 7
Validation auc = 0.567606
Epoch 8
Validation auc = 0.634272
Epoch 9
Loss = 6.1968e-01, PNorm = 25.8137, GNorm = 5.6872, lr_0 = 9.9743e-04
Validation auc = 0.653991
Epoch 10
Validation auc = 0.655869
Epoch 11
Validation auc = 0.665728
Epoch 12
Validation auc = 0.627700
Epoch 13
Validation auc = 0.666667
Epoch 14
Loss = 6.6671e-01, PNorm = 25.9467, GNorm = 8.0049, lr_0 = 9.8890e-04
Validation auc = 0.652113
Epoch 15
Validation auc = 0.666197
Epoch 16
Validation auc = 0.657746
Epoch 17
Validation auc = 0.661972
Epoch 18
Validation auc = 0.650235
Epoch 19
Loss = 4.7413e-01, PNorm = 26.0931, GNorm = 2.7353, lr_0 = 9.8045e-04
Validation auc = 0.640845
Epoch 20
Validation auc = 0.638498
Epoch 21
Validation auc = 0.574178
Epoch 22
Validation auc = 0.592488
Epoch 23
Validation auc = 0.631925
Epoch 24
Loss = 4.7910e-01, PNorm = 26.2420, GNorm = 8.7281, lr_0 = 9.7207e-04
Validation auc = 0.629108
Epoch 25
Validation auc = 0.624413
Epoch 26
Validation auc = 0.625822
Epoch 27
Validation auc = 0.632394
Epoch 28
Validation auc = 0.638498
Epoch 29
Loss = 5.1097e-01, PNorm = 26.3894, GNorm = 2.3645, lr_0 = 9.6376e-04
Validation auc = 0.640845
Epoch 30
Validation auc = 0.633803
Epoch 31
Validation auc = 0.634272
Epoch 32
Validation auc = 0.630986
Epoch 33
Validation auc = 0.630986
Epoch 34
Loss = 4.6740e-01, PNorm = 26.5387, GNorm = 3.1082, lr_0 = 9.5552e-04
Validation auc = 0.647418
Epoch 35
Validation auc = 0.654460
Epoch 36
Validation auc = 0.639906
Epoch 37
Validation auc = 0.635211
Epoch 38
Validation auc = 0.621596
Epoch 39
Loss = 4.7928e-01, PNorm = 26.7042, GNorm = 5.8681, lr_0 = 9.4735e-04
Validation auc = 0.586854
Epoch 40
Validation auc = 0.605164
Epoch 41
Validation auc = 0.620188
Epoch 42
Validation auc = 0.623474
Epoch 43
Validation auc = 0.594836
Epoch 44
Loss = 4.5097e-01, PNorm = 26.8906, GNorm = 6.2367, lr_0 = 9.3925e-04
Validation auc = 0.606573
Epoch 45
Validation auc = 0.630047
Epoch 46
Validation auc = 0.630986
Epoch 47
Validation auc = 0.634272
Epoch 48
Validation auc = 0.628638
Epoch 49
Loss = 3.3473e-01, PNorm = 27.0881, GNorm = 1.7083, lr_0 = 9.3122e-04
Validation auc = 0.639906
Epoch 50
Validation auc = 0.642723
Epoch 51
Validation auc = 0.633333
Epoch 52
Validation auc = 0.639437
Epoch 53
Validation auc = 0.630047
Epoch 54
Loss = 4.3507e-01, PNorm = 27.2672, GNorm = 3.0549, lr_0 = 9.2326e-04
Validation auc = 0.634742
Epoch 55
Validation auc = 0.635211
Epoch 56
Validation auc = 0.639437
Epoch 57
Validation auc = 0.648826
Epoch 58
Validation auc = 0.641315
Epoch 59
Loss = 3.2883e-01, PNorm = 27.4437, GNorm = 1.9478, lr_0 = 9.1537e-04
Validation auc = 0.637559
Epoch 60
Validation auc = 0.644131
Epoch 61
Validation auc = 0.639906
Epoch 62
Validation auc = 0.630516
Epoch 63
Validation auc = 0.627700
Epoch 64
Loss = 4.3628e-01, PNorm = 27.6335, GNorm = 2.2182, lr_0 = 9.0754e-04
Validation auc = 0.601878
Epoch 65
Validation auc = 0.508920
Epoch 66
Validation auc = 0.610798
Epoch 67
Validation auc = 0.620657
Epoch 68
Validation auc = 0.615023
Epoch 69
Loss = 4.3498e-01, PNorm = 27.8496, GNorm = 3.8651, lr_0 = 8.9978e-04
Validation auc = 0.601878
Epoch 70
Validation auc = 0.580282
Epoch 71
Validation auc = 0.627230
Epoch 72
Validation auc = 0.629108
Epoch 73
Validation auc = 0.638028
Epoch 74
Loss = 3.0634e-01, PNorm = 28.0526, GNorm = 1.4341, lr_0 = 8.9209e-04
Validation auc = 0.646948
Epoch 75
Validation auc = 0.652582
Epoch 76
Validation auc = 0.649765
Epoch 77
Validation auc = 0.642723
Epoch 78
Validation auc = 0.615962
Epoch 79
Loss = 3.1425e-01, PNorm = 28.2253, GNorm = 2.4336, lr_0 = 8.8447e-04
Validation auc = 0.618310
Epoch 80
Validation auc = 0.636150
Epoch 81
Validation auc = 0.634742
Epoch 82
Validation auc = 0.634272
Epoch 83
Validation auc = 0.633333
Epoch 84
Loss = 3.2350e-01, PNorm = 28.4248, GNorm = 3.4722, lr_0 = 8.7691e-04
Validation auc = 0.630516
Epoch 85
Validation auc = 0.625352
Epoch 86
Validation auc = 0.618310
Epoch 87
Validation auc = 0.616432
Epoch 88
Validation auc = 0.623005
Epoch 89
Loss = 3.2216e-01, PNorm = 28.6257, GNorm = 3.4310, lr_0 = 8.6941e-04
Validation auc = 0.630047
Epoch 90
Validation auc = 0.632864
Epoch 91
Validation auc = 0.623005
Epoch 92
Validation auc = 0.631925
Epoch 93
Validation auc = 0.637089
Epoch 94
Loss = 3.4623e-01, PNorm = 28.8304, GNorm = 2.2171, lr_0 = 8.6198e-04
Validation auc = 0.640376
Epoch 95
Validation auc = 0.634742
Epoch 96
Validation auc = 0.602817
Epoch 97
Validation auc = 0.632394
Epoch 98
Validation auc = 0.632394
Epoch 99
Loss = 3.2833e-01, PNorm = 29.0236, GNorm = 2.8978, lr_0 = 8.5461e-04
Validation auc = 0.634742
Epoch 100
Validation auc = 0.629577
Epoch 101
Validation auc = 0.628638
Epoch 102
Validation auc = 0.630516
Epoch 103
Validation auc = 0.612207
Epoch 104
Loss = 3.1483e-01, PNorm = 29.2166, GNorm = 3.3146, lr_0 = 8.4730e-04
Validation auc = 0.588732
Epoch 105
Validation auc = 0.624413
Epoch 106
Validation auc = 0.625352
Epoch 107
Validation auc = 0.602347
Epoch 108
Validation auc = 0.591080
Epoch 109
Loss = 2.9764e-01, PNorm = 29.4410, GNorm = 3.2314, lr_0 = 8.4006e-04
Validation auc = 0.627700
Epoch 110
Validation auc = 0.634742
Epoch 111
Validation auc = 0.634742
Epoch 112
Validation auc = 0.627700
Epoch 113
Validation auc = 0.634742
Epoch 114
Loss = 2.7172e-01, PNorm = 29.6672, GNorm = 1.7069, lr_0 = 8.3288e-04
Validation auc = 0.640376
Epoch 115
Validation auc = 0.638967
Epoch 116
Validation auc = 0.633803
Epoch 117
Validation auc = 0.632864
Epoch 118
Validation auc = 0.617371
Epoch 119
Loss = 3.0842e-01, PNorm = 29.8642, GNorm = 2.8888, lr_0 = 8.2576e-04
Validation auc = 0.615493
Epoch 120
Validation auc = 0.634272
Epoch 121
Validation auc = 0.644131
Epoch 122
Validation auc = 0.644601
Epoch 123
Validation auc = 0.650704
Epoch 124
Loss = 2.5168e-01, PNorm = 30.0782, GNorm = 1.3196, lr_0 = 8.1870e-04
Validation auc = 0.649765
Epoch 125
Validation auc = 0.643662
Epoch 126
Validation auc = 0.639906
Epoch 127
Validation auc = 0.618310
Epoch 128
Validation auc = 0.630986
Epoch 129
Loss = 2.7903e-01, PNorm = 30.2591, GNorm = 1.7812, lr_0 = 8.1170e-04
Validation auc = 0.638498
Epoch 130
Validation auc = 0.638028
Epoch 131
Validation auc = 0.627700
Epoch 132
Validation auc = 0.626761
Epoch 133
Validation auc = 0.632864
Epoch 134
Loss = 2.8229e-01, PNorm = 30.4585, GNorm = 2.1487, lr_0 = 8.0476e-04
Validation auc = 0.630047
Epoch 135
Validation auc = 0.623474
Epoch 136
Validation auc = 0.630047
Epoch 137
Validation auc = 0.626761
Epoch 138
Validation auc = 0.623944
Epoch 139
Loss = 2.5022e-01, PNorm = 30.6469, GNorm = 1.2566, lr_0 = 7.9788e-04
Validation auc = 0.621127
Epoch 140
Validation auc = 0.630986
Epoch 141
Validation auc = 0.628638
Epoch 142
Validation auc = 0.640845
Epoch 143
Validation auc = 0.640845
Epoch 144
Loss = 2.8615e-01, PNorm = 30.8623, GNorm = 3.2647, lr_0 = 7.9106e-04
Validation auc = 0.651174
Epoch 145
Validation auc = 0.650235
Epoch 146
Validation auc = 0.637559
Epoch 147
Validation auc = 0.576995
Epoch 148
Validation auc = 0.572300
Epoch 149
Loss = 2.7309e-01, PNorm = 31.0820, GNorm = 1.8792, lr_0 = 7.8430e-04
Validation auc = 0.611737
Epoch 150
Validation auc = 0.632864
Epoch 151
Validation auc = 0.581690
Epoch 152
Validation auc = 0.564319
Epoch 153
Validation auc = 0.616901
Epoch 154
Loss = 4.0371e-01, PNorm = 31.3594, GNorm = 8.7697, lr_0 = 7.7759e-04
Validation auc = 0.622535
Epoch 155
Validation auc = 0.586854
Epoch 156
Validation auc = 0.539906
Epoch 157
Validation auc = 0.586854
Epoch 158
Validation auc = 0.632394
Epoch 159
Loss = 3.5497e-01, PNorm = 31.6015, GNorm = 4.6637, lr_0 = 7.7095e-04
Validation auc = 0.630986
Epoch 160
Validation auc = 0.618779
Epoch 161
Validation auc = 0.564319
Epoch 162
Validation auc = 0.583568
Epoch 163
Validation auc = 0.625822
Epoch 164
Loss = 3.3101e-01, PNorm = 31.8030, GNorm = 3.7517, lr_0 = 7.6436e-04
Validation auc = 0.638028
Epoch 165
Validation auc = 0.636620
Epoch 166
Validation auc = 0.601878
Epoch 167
Validation auc = 0.629577
Epoch 168
Validation auc = 0.638028
Epoch 169
Loss = 3.0000e-01, PNorm = 32.0239, GNorm = 2.5437, lr_0 = 7.5782e-04
Validation auc = 0.641784
Epoch 170
Validation auc = 0.621596
Epoch 171
Validation auc = 0.541784
Epoch 172
Validation auc = 0.527230
Epoch 173
Validation auc = 0.547887
Epoch 174
Loss = 2.6734e-01, PNorm = 32.2364, GNorm = 1.9263, lr_0 = 7.5134e-04
Validation auc = 0.576526
Epoch 175
Validation auc = 0.602347
Epoch 176
Validation auc = 0.618310
Epoch 177
Validation auc = 0.639437
Epoch 178
Validation auc = 0.647887
Epoch 179
Loss = 2.8005e-01, PNorm = 32.4830, GNorm = 2.4361, lr_0 = 7.4492e-04
Validation auc = 0.649296
Epoch 180
Validation auc = 0.628638
Epoch 181
Validation auc = 0.556808
Epoch 182
Validation auc = 0.557746
Epoch 183
Validation auc = 0.614554
Epoch 184
Loss = 2.5272e-01, PNorm = 32.7131, GNorm = 3.7995, lr_0 = 7.3855e-04
Validation auc = 0.631455
Epoch 185
Validation auc = 0.630986
Epoch 186
Validation auc = 0.645540
Epoch 187
Validation auc = 0.651643
Epoch 188
Validation auc = 0.647418
Epoch 189
Loss = 1.9256e-01, PNorm = 32.9598, GNorm = 2.9235, lr_0 = 7.3224e-04
Validation auc = 0.647887
Epoch 190
Validation auc = 0.645070
Epoch 191
Validation auc = 0.644131
Epoch 192
Validation auc = 0.615962
Epoch 193
Validation auc = 0.584507
Epoch 194
Loss = 1.7793e-01, PNorm = 33.1382, GNorm = 1.4572, lr_0 = 7.2598e-04
Validation auc = 0.594366
Epoch 195
Validation auc = 0.596714
Epoch 196
Validation auc = 0.620657
Epoch 197
Validation auc = 0.618310
Epoch 198
Validation auc = 0.598592
Epoch 199
Loss = 1.8450e-01, PNorm = 33.3160, GNorm = 2.9927, lr_0 = 7.1977e-04
Validation auc = 0.587793
Epoch 200
Validation auc = 0.612207
Epoch 201
Validation auc = 0.619718
Epoch 202
Validation auc = 0.617371
Epoch 203
Validation auc = 0.608451
Epoch 204
Loss = 2.4452e-01, PNorm = 33.4901, GNorm = 1.8776, lr_0 = 7.1362e-04
Validation auc = 0.597653
Epoch 205
Validation auc = 0.600939
Epoch 206
Validation auc = 0.620188
Epoch 207
Validation auc = 0.630516
Epoch 208
Validation auc = 0.607512
Epoch 209
Loss = 1.9064e-01, PNorm = 33.6484, GNorm = 2.5947, lr_0 = 7.0752e-04
Validation auc = 0.536620
Epoch 210
Validation auc = 0.515023
Epoch 211
Validation auc = 0.624413
Epoch 212
Validation auc = 0.644601
Epoch 213
Validation auc = 0.648826
Epoch 214
Loss = 2.1394e-01, PNorm = 33.8405, GNorm = 2.0401, lr_0 = 7.0147e-04
Validation auc = 0.649765
Epoch 215
Validation auc = 0.649296
Epoch 216
Validation auc = 0.638967
Epoch 217
Validation auc = 0.625352
Epoch 218
Validation auc = 0.610329
Epoch 219
Loss = 2.2045e-01, PNorm = 34.0009, GNorm = 1.8311, lr_0 = 6.9548e-04
Validation auc = 0.629108
Epoch 220
Validation auc = 0.634742
Epoch 221
Validation auc = 0.634272
Epoch 222
Validation auc = 0.642254
Epoch 223
Validation auc = 0.641315
Epoch 224
Loss = 3.1234e-01, PNorm = 34.1935, GNorm = 1.9491, lr_0 = 6.8953e-04
Validation auc = 0.625822
Epoch 225
Validation auc = 0.592488
Epoch 226
Validation auc = 0.553521
Epoch 227
Validation auc = 0.565728
Epoch 228
Validation auc = 0.578873
Epoch 229
Loss = 1.4545e-01, PNorm = 34.3872, GNorm = 1.5510, lr_0 = 6.8364e-04
Validation auc = 0.617371
Epoch 230
Validation auc = 0.647418
Epoch 231
Validation auc = 0.651643
Epoch 232
Validation auc = 0.652582
Epoch 233
Validation auc = 0.649296
Epoch 234
Loss = 1.8581e-01, PNorm = 34.5865, GNorm = 2.5619, lr_0 = 6.7779e-04
Validation auc = 0.639437
Epoch 235
Validation auc = 0.621127
Epoch 236
Validation auc = 0.612207
Epoch 237
Validation auc = 0.608920
Epoch 238
Validation auc = 0.604225
Epoch 239
Loss = 2.1959e-01, PNorm = 34.7404, GNorm = 2.4172, lr_0 = 6.7200e-04
Validation auc = 0.597183
Epoch 240
Validation auc = 0.611268
Epoch 241
Validation auc = 0.621127
Epoch 242
Validation auc = 0.624883
Epoch 243
Validation auc = 0.613615
Epoch 244
Loss = 1.9172e-01, PNorm = 34.8993, GNorm = 1.8044, lr_0 = 6.6625e-04
Validation auc = 0.617371
Epoch 245
Validation auc = 0.612676
Epoch 246
Validation auc = 0.590141
Epoch 247
Validation auc = 0.597653
Epoch 248
Validation auc = 0.625352
Epoch 249
Loss = 1.8960e-01, PNorm = 35.0783, GNorm = 2.3899, lr_0 = 6.6056e-04
Validation auc = 0.639906
Epoch 250
Validation auc = 0.615962
Epoch 251
Validation auc = 0.603286
Epoch 252
Validation auc = 0.627230
Epoch 253
Validation auc = 0.646479
Epoch 254
Loss = 2.3731e-01, PNorm = 35.2559, GNorm = 4.5762, lr_0 = 6.5491e-04
Validation auc = 0.651174
Epoch 255
Validation auc = 0.631925
Epoch 256
Validation auc = 0.607981
Epoch 257
Validation auc = 0.648357
Epoch 258
Validation auc = 0.653052
Epoch 259
Loss = 3.5335e-01, PNorm = 35.4274, GNorm = 3.9239, lr_0 = 6.4931e-04
Validation auc = 0.644601
Epoch 260
Validation auc = 0.614554
Epoch 261
Validation auc = 0.588263
Epoch 262
Validation auc = 0.598592
Epoch 263
Validation auc = 0.623944
Epoch 264
Loss = 2.4170e-01, PNorm = 35.5824, GNorm = 4.5786, lr_0 = 6.4376e-04
Validation auc = 0.604695
Epoch 265
Validation auc = 0.537559
Epoch 266
Validation auc = 0.575587
Epoch 267
Validation auc = 0.613615
Epoch 268
Validation auc = 0.646479
Epoch 269
Loss = 2.1817e-01, PNorm = 35.7639, GNorm = 2.7436, lr_0 = 6.3826e-04
Validation auc = 0.646479
Epoch 270
Validation auc = 0.644601
Epoch 271
Validation auc = 0.634742
Epoch 272
Validation auc = 0.607981
Epoch 273
Validation auc = 0.618779
Epoch 274
Loss = 1.9032e-01, PNorm = 35.9122, GNorm = 1.3946, lr_0 = 6.3280e-04
Validation auc = 0.632864
Epoch 275
Validation auc = 0.636150
Epoch 276
Validation auc = 0.625352
Epoch 277
Validation auc = 0.617371
Epoch 278
Validation auc = 0.623474
Epoch 279
Loss = 2.0539e-01, PNorm = 36.0439, GNorm = 1.7599, lr_0 = 6.2739e-04
Validation auc = 0.633333
Epoch 280
Validation auc = 0.637089
Epoch 281
Validation auc = 0.621596
Epoch 282
Validation auc = 0.609859
Epoch 283
Validation auc = 0.597183
Epoch 284
Loss = 1.6929e-01, PNorm = 36.1753, GNorm = 2.3034, lr_0 = 6.2203e-04
Validation auc = 0.614085
Epoch 285
Validation auc = 0.629108
Epoch 286
Validation auc = 0.632394
Epoch 287
Validation auc = 0.618310
Epoch 288
Validation auc = 0.596244
Epoch 289
Loss = 1.7567e-01, PNorm = 36.3017, GNorm = 2.8680, lr_0 = 6.1671e-04
Validation auc = 0.615023
Epoch 290
Validation auc = 0.640376
Epoch 291
Validation auc = 0.641784
Epoch 292
Validation auc = 0.638028
Epoch 293
Validation auc = 0.607512
Epoch 294
Loss = 1.4714e-01, PNorm = 36.4232, GNorm = 2.4027, lr_0 = 6.1144e-04
Validation auc = 0.565258
Epoch 295
Validation auc = 0.598592
Epoch 296
Validation auc = 0.634742
Epoch 297
Validation auc = 0.639437
Epoch 298
Validation auc = 0.632864
Epoch 299
Loss = 1.4253e-01, PNorm = 36.5709, GNorm = 1.7959, lr_0 = 6.0621e-04
Validation auc = 0.617371
Model 0 best validation auc = 0.700939 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test auc = 0.758579
Ensemble test auc = 0.758579
10-fold cross validation
	Seed 0 ==> test auc = 0.760987
	Seed 1 ==> test auc = 0.762793
	Seed 2 ==> test auc = 0.733293
	Seed 3 ==> test auc = 0.795906
	Seed 4 ==> test auc = 0.780253
	Seed 5 ==> test auc = 0.777845
	Seed 6 ==> test auc = 0.772426
	Seed 7 ==> test auc = 0.851896
	Seed 8 ==> test auc = 0.704997
	Seed 9 ==> test auc = 0.758579
Overall test auc = 0.769898 +/- 0.036588
Elapsed time = 0:03:33
